1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide

C25H24ClFN6O — CID 55595497

IUPAC1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C25H24ClFN6O/c1-2-22-19(15-28-33(22)18-8-6-7-17(26)14-18)25(34)29-21-13-16(10-11-20(21)27)24-31-30-23-9-4-3-5-12-32(23)24/h6-8,10-11,13-15H,2-5,9,12H2,1H3,(H,29,34)
InChIKeyWTIGFMPMSLNEAJ-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.46
Rot. Bonds5

About 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide

1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 55595497) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
PubChem CID55595497
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C25H24ClFN6O/c1-2-22-19(15-28-33(22)18-8-6-7-17(26)14-18)25(34)29-21-13-16(10-11-20(21)27)24-31-30-23-9-4-3-5-12-32(23)24/h6-8,10-11,13-15H,2-5,9,12H2,1H3,(H,29,34)
InChIKeyWTIGFMPMSLNEAJ-UHFFFAOYSA-N
XLogP5.46
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55549504
2,4-dichloro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 33124501
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668
2-(difluoromethoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55539400
1-(3-chlorophenyl)-5-ethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrazole-4-carboxamide
CID 32953030
5-chloro-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55539401
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55625480
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55550291
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55539238

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide (CID 55595497) is 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide is CCc1c(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is WTIGFMPMSLNEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-2-22-19(15-28-33(22)18-8-6-7-17(26)14-18)25(34)29-21-13-16(10-11-20(21)27)24-31-30-23-9-4-3-5-12-32(23)24/h6-8,10-11,13-15H,2-5,9,12H2,1H3,(H,29,34).
What are the key properties of 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?
1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55595497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).