N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide

C25H36FN3O — CID 89199855

IUPACN-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
SMILESC=C1[C@H](CNC(=O)C2=NN(CCCCC)C(c3ccccc3F)C2)CCCC1(C)C
InChIInChI=1S/C25H36FN3O/c1-5-6-9-15-29-23(20-12-7-8-13-21(20)26)16-22(28-29)24(30)27-17-19-11-10-14-25(3,4)18(19)2/h7-8,12-13,19,23H,2,5-6,9-11,14-17H2,1,3-4H3,(H,27,30)/t19-,23?/m0/s1
InChIKeyPGEQYYZDOYQTDT-HSTJUUNISA-N
MW413.58 g/mol
LogP5.62
Rot. Bonds8

About N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide

N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 89199855) has the molecular formula C25H36FN3O and a molecular weight of 413.58 g/mol. Its IUPAC name is N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID89199855
Molecular FormulaC25H36FN3O
Molecular Weight413.58 g/mol
Exact Mass413.28
IUPAC NameN-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
SMILESC=C1[C@H](CNC(=O)C2=NN(CCCCC)C(c3ccccc3F)C2)CCCC1(C)C
InChIInChI=1S/C25H36FN3O/c1-5-6-9-15-29-23(20-12-7-8-13-21(20)26)16-22(28-29)24(30)27-17-19-11-10-14-25(3,4)18(19)2/h7-8,12-13,19,23H,2,5-6,9-11,14-17H2,1,3-4H3,(H,27,30)/t19-,23?/m0/s1
InChIKeyPGEQYYZDOYQTDT-HSTJUUNISA-N
XLogP5.62
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide (CID 89199855) is N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide is C=C1[C@H](CNC(=O)C2=NN(CCCCC)C(c3ccccc3F)C2)CCCC1(C)C.
What is the InChIKey of N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is PGEQYYZDOYQTDT-HSTJUUNISA-N. The full InChI is InChI=1S/C25H36FN3O/c1-5-6-9-15-29-23(20-12-7-8-13-21(20)26)16-22(28-29)24(30)27-17-19-11-10-14-25(3,4)18(19)2/h7-8,12-13,19,23H,2,5-6,9-11,14-17H2,1,3-4H3,(H,27,30)/t19-,23?/m0/s1.
What are the key properties of N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 413.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 89199855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).