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

C25H24Cl2N6O — CID 29212793

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

5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 29212793) has the molecular formula C25H24Cl2N6O and a molecular weight of 495.41 g/mol. Its IUPAC name is 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 29212793
• Molecular Formula: C25H24Cl2N6O
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.14
• IUPAC Name: 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
• SMILES: Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
• InChI: InChI=1S/C25H24Cl2N6O/c1-16-22(23(27)33(31-16)15-18-8-4-5-11-20(18)26)25(34)28-19-10-7-9-17(14-19)24-30-29-21-12-3-2-6-13-32(21)24/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,28,34)
• InChIKey: QXCZOBHRSKGXGH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide (CID 29212793) is 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(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 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.

What is the InChIKey of 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?

The InChIKey is QXCZOBHRSKGXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O/c1-16-22(23(27)33(31-16)15-18-8-4-5-11-20(18)26)25(34)28-19-10-7-9-17(14-19)24-30-29-21-12-3-2-6-13-32(21)24/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,28,34).

What are the key properties of 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide?

5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(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 495.41 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(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 29212793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).