N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine

C82H115ClF13N13O4 — CID 160590824

IUPACN-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(OCCC)cc1Cl.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCC(C)C)c1F.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(C)(F)F)c1F.Cc1c(-c2[nH]ncc2CN(C)CCCN)ccc(OCCC(C)C)c1C(F)(F)F
InChIInChI=1S/C21H29F4N3O.C21H31F3N4O.C21H30F3N3O.C19H25ClF3N3O/c1-5-6-8-28(4)13-15-12-26-27-20(15)17-10-16(21(23,24)25)11-18(19(17)22)29-9-7-14(2)3;1-14(2)8-11-29-18-7-6-17(15(3)19(18)21(22,23)24)20-16(12-26-27-20)13-28(4)10-5-9-25;1-6-7-10-27(5)12-15-11-25-26-20(15)16-8-9-17(28-13-14(2)3)18(19(16)22)21(4,23)24;1-4-6-7-26(3)12-13-11-24-25-18(13)14-9-15(19(21,22)23)17(10-16(14)20)27-8-5-2/h10-12,14H,5-9,13H2,1-4H3,(H,26,27);6-7,12,14H,5,8-11,13,25H2,1-4H3,(H,26,27);8-9,11,14H,6-7,10,12-13H2,1-5H3,(H,25,26);9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyRCZJAWOJXHCIDR-UHFFFAOYSA-N
MW1629.34 g/mol
LogP21.86
Rot. Bonds39

About N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine

N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine (PubChem CID 160590824) has the molecular formula C82H115ClF13N13O4 and a molecular weight of 1629.34 g/mol. Its IUPAC name is N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine
PubChem CID160590824
Molecular FormulaC82H115ClF13N13O4
Molecular Weight1629.34 g/mol
Exact Mass1627.87
IUPAC NameN-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(OCCC)cc1Cl.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCC(C)C)c1F.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(C)(F)F)c1F.Cc1c(-c2[nH]ncc2CN(C)CCCN)ccc(OCCC(C)C)c1C(F)(F)F
InChIInChI=1S/C21H29F4N3O.C21H31F3N4O.C21H30F3N3O.C19H25ClF3N3O/c1-5-6-8-28(4)13-15-12-26-27-20(15)17-10-16(21(23,24)25)11-18(19(17)22)29-9-7-14(2)3;1-14(2)8-11-29-18-7-6-17(15(3)19(18)21(22,23)24)20-16(12-26-27-20)13-28(4)10-5-9-25;1-6-7-10-27(5)12-15-11-25-26-20(15)16-8-9-17(28-13-14(2)3)18(19(16)22)21(4,23)24;1-4-6-7-26(3)12-13-11-24-25-18(13)14-9-15(19(21,22)23)17(10-16(14)20)27-8-5-2/h10-12,14H,5-9,13H2,1-4H3,(H,26,27);6-7,12,14H,5,8-11,13,25H2,1-4H3,(H,26,27);8-9,11,14H,6-7,10,12-13H2,1-5H3,(H,25,26);9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyRCZJAWOJXHCIDR-UHFFFAOYSA-N
XLogP21.86
TPSA190.62 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.34
LogP ≤ 521.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine?
The IUPAC name of N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine (CID 160590824) is N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine is CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(OCCC)cc1Cl.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(OCCC(C)C)c1F.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCC(C)C)c(C(C)(F)F)c1F.Cc1c(-c2[nH]ncc2CN(C)CCCN)ccc(OCCC(C)C)c1C(F)(F)F.
What is the InChIKey of N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine?
The InChIKey is RCZJAWOJXHCIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F4N3O.C21H31F3N4O.C21H30F3N3O.C19H25ClF3N3O/c1-5-6-8-28(4)13-15-12-26-27-20(15)17-10-16(21(23,24)25)11-18(19(17)22)29-9-7-14(2)3;1-14(2)8-11-29-18-7-6-17(15(3)19(18)21(22,23)24)20-16(12-26-27-20)13-28(4)10-5-9-25;1-6-7-10-27(5)12-15-11-25-26-20(15)16-8-9-17(28-13-14(2)3)18(19(16)22)21(4,23)24;1-4-6-7-26(3)12-13-11-24-25-18(13)14-9-15(19(21,22)23)17(10-16(14)20)27-8-5-2/h10-12,14H,5-9,13H2,1-4H3,(H,26,27);6-7,12,14H,5,8-11,13,25H2,1-4H3,(H,26,27);8-9,11,14H,6-7,10,12-13H2,1-5H3,(H,25,26);9-11H,4-8,12H2,1-3H3,(H,24,25).
What are the key properties of N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine?
N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine has a molecular weight of 1629.34 g/mol, XLogP of 21.86, 39 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-2-fluoro-4-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 160590824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).