N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C23H24F3N5O — CID 55510180

IUPACN-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCCC3)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H24F3N5O/c1-16-20(15-28-31(16)21-11-6-17(14-27-21)23(24,25)26)22(32)29-18-7-9-19(10-8-18)30-12-4-2-3-5-13-30/h6-11,14-15H,2-5,12-13H2,1H3,(H,29,32)
InChIKeyXQWCQLUNIGYZRX-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.23
Rot. Bonds4

About N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 55510180) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID55510180
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC NameN-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCCCCC3)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H24F3N5O/c1-16-20(15-28-31(16)21-11-6-17(14-27-21)23(24,25)26)22(32)29-18-7-9-19(10-8-18)30-12-4-2-3-5-13-30/h6-11,14-15H,2-5,12-13H2,1H3,(H,29,32)
InChIKeyXQWCQLUNIGYZRX-UHFFFAOYSA-N
XLogP5.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-propan-2-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39058873
N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46581688
5-methyl-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrazole-4-carboxamide
CID 41420930
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
N-(4-methylphenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46430085
N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 86692581
N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55545330
5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 55708564
5-methyl-N-[6-(4-methylphenoxy)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 167963025
N-(2-fluoro-4-methylphenyl)-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 31312673
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 38046765
N-pyridin-4-yl-5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39953963

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 55510180) is N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCCCCC3)cc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is XQWCQLUNIGYZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-16-20(15-28-31(16)21-11-6-17(14-27-21)23(24,25)26)22(32)29-18-7-9-19(10-8-18)30-12-4-2-3-5-13-30/h6-11,14-15H,2-5,12-13H2,1H3,(H,29,32).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55510180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).