N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C24H24ClF3N4O — CID 129010781

IUPACN-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF3N4O/c1-16-21(23(33)30-31-14-4-2-3-5-15-31)29-32(22(16)17-6-10-19(25)11-7-17)20-12-8-18(9-13-20)24(26,27)28/h6-13H,2-5,14-15H2,1H3,(H,30,33)
InChIKeyQBDHTNIXRSEMKT-UHFFFAOYSA-N
MW476.93 g/mol
LogP6.04
Rot. Bonds4

About N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129010781) has the molecular formula C24H24ClF3N4O and a molecular weight of 476.93 g/mol. Its IUPAC name is N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID129010781
Molecular FormulaC24H24ClF3N4O
Molecular Weight476.93 g/mol
Exact Mass476.16
IUPAC NameN-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF3N4O/c1-16-21(23(33)30-31-14-4-2-3-5-15-31)29-32(22(16)17-6-10-19(25)11-7-17)20-12-8-18(9-13-20)24(26,27)28/h6-13H,2-5,14-15H2,1H3,(H,30,33)
InChIKeyQBDHTNIXRSEMKT-UHFFFAOYSA-N
XLogP6.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129010781) is N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is QBDHTNIXRSEMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O/c1-16-21(23(33)30-31-14-4-2-3-5-15-31)29-32(22(16)17-6-10-19(25)11-7-17)20-12-8-18(9-13-20)24(26,27)28/h6-13H,2-5,14-15H2,1H3,(H,30,33).
What are the key properties of N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 476.93 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-5-(4-chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129010781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).