N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine

C112H157F6N18O2+ — CID 159480724

IUPACN-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1c[nH][n+](CC2CCOCC2)c1-c1ccc(F)cc1.CCCCN(C)Cc1cn(C(C)C)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cn(C2CC2)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cn(CC2CCOCC2)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cnn(C)c1-c1ccc(F)cc1.CCCCN(C)Cc1cnn(C2CC2)c1-c1ccc(F)cc1
InChIInChI=1S/2C21H30FN3O.2C18H24FN3.C18H26FN3.C16H22FN3/c1-3-4-11-24(2)16-19-14-23-25(15-17-9-12-26-13-10-17)21(19)18-5-7-20(22)8-6-18;1-3-4-11-24(2)15-19-16-25(14-17-9-12-26-13-10-17)23-21(19)18-5-7-20(22)8-6-18;1-3-4-11-21(2)12-15-13-22(17-9-10-17)20-18(15)14-5-7-16(19)8-6-14;1-3-4-11-21(2)13-15-12-20-22(17-9-10-17)18(15)14-5-7-16(19)8-6-14;1-5-6-11-21(4)12-16-13-22(14(2)3)20-18(16)15-7-9-17(19)10-8-15;1-4-5-10-19(2)12-14-11-18-20(3)16(14)13-6-8-15(17)9-7-13/h5-8,14,17H,3-4,9-13,15-16H2,1-2H3;5-8,16-17H,3-4,9-15H2,1-2H3;5-8,13,17H,3-4,9-12H2,1-2H3;5-8,12,17H,3-4,9-11,13H2,1-2H3;7-10,13-14H,5-6,11-12H2,1-4H3;6-9,11H,4-5,10,12H2,1-3H3/p+1
InChIKeyNCJWBWQMCNGMGI-UHFFFAOYSA-O
MW1901.60 g/mol
LogP24.59
Rot. Bonds43

About N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 159480724) has the molecular formula C112H157F6N18O2+ and a molecular weight of 1901.60 g/mol. Its IUPAC name is N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID159480724
Molecular FormulaC112H157F6N18O2+
Molecular Weight1901.60 g/mol
Exact Mass1900.26
IUPAC NameN-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1c[nH][n+](CC2CCOCC2)c1-c1ccc(F)cc1.CCCCN(C)Cc1cn(C(C)C)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cn(C2CC2)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cn(CC2CCOCC2)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cnn(C)c1-c1ccc(F)cc1.CCCCN(C)Cc1cnn(C2CC2)c1-c1ccc(F)cc1
InChIInChI=1S/2C21H30FN3O.2C18H24FN3.C18H26FN3.C16H22FN3/c1-3-4-11-24(2)16-19-14-23-25(15-17-9-12-26-13-10-17)21(19)18-5-7-20(22)8-6-18;1-3-4-11-24(2)15-19-16-25(14-17-9-12-26-13-10-17)23-21(19)18-5-7-20(22)8-6-18;1-3-4-11-21(2)12-15-13-22(17-9-10-17)20-18(15)14-5-7-16(19)8-6-14;1-3-4-11-21(2)13-15-12-20-22(17-9-10-17)18(15)14-5-7-16(19)8-6-14;1-5-6-11-21(4)12-16-13-22(14(2)3)20-18(16)15-7-9-17(19)10-8-15;1-4-5-10-19(2)12-14-11-18-20(3)16(14)13-6-8-15(17)9-7-13/h5-8,14,17H,3-4,9-13,15-16H2,1-2H3;5-8,16-17H,3-4,9-15H2,1-2H3;5-8,13,17H,3-4,9-12H2,1-2H3;5-8,12,17H,3-4,9-11,13H2,1-2H3;7-10,13-14H,5-6,11-12H2,1-4H3;6-9,11H,4-5,10,12H2,1-3H3/p+1
InChIKeyNCJWBWQMCNGMGI-UHFFFAOYSA-O
XLogP24.59
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001901.60
LogP ≤ 524.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 159480724) is N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1c[nH][n+](CC2CCOCC2)c1-c1ccc(F)cc1.CCCCN(C)Cc1cn(C(C)C)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cn(C2CC2)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cn(CC2CCOCC2)nc1-c1ccc(F)cc1.CCCCN(C)Cc1cnn(C)c1-c1ccc(F)cc1.CCCCN(C)Cc1cnn(C2CC2)c1-c1ccc(F)cc1.
What is the InChIKey of N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is NCJWBWQMCNGMGI-UHFFFAOYSA-O. The full InChI is InChI=1S/2C21H30FN3O.2C18H24FN3.C18H26FN3.C16H22FN3/c1-3-4-11-24(2)16-19-14-23-25(15-17-9-12-26-13-10-17)21(19)18-5-7-20(22)8-6-18;1-3-4-11-24(2)15-19-16-25(14-17-9-12-26-13-10-17)23-21(19)18-5-7-20(22)8-6-18;1-3-4-11-21(2)12-15-13-22(17-9-10-17)20-18(15)14-5-7-16(19)8-6-14;1-3-4-11-21(2)13-15-12-20-22(17-9-10-17)18(15)14-5-7-16(19)8-6-14;1-5-6-11-21(4)12-16-13-22(14(2)3)20-18(16)15-7-9-17(19)10-8-15;1-4-5-10-19(2)12-14-11-18-20(3)16(14)13-6-8-15(17)9-7-13/h5-8,14,17H,3-4,9-13,15-16H2,1-2H3;5-8,16-17H,3-4,9-15H2,1-2H3;5-8,13,17H,3-4,9-12H2,1-2H3;5-8,12,17H,3-4,9-11,13H2,1-2H3;7-10,13-14H,5-6,11-12H2,1-4H3;6-9,11H,4-5,10,12H2,1-3H3/p+1.
What are the key properties of N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1901.60 g/mol, XLogP of 24.59, 43 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-cyclopropyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-2-(oxan-4-ylmethyl)-1H-pyrazol-2-ium-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 159480724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).