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

C24H24N6O2 — CID 78834040

IUPAC5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C24H24N6O2/c1-32-19-11-9-16(10-12-19)22-20(15-25-28-22)24(31)26-18-7-5-6-17(14-18)23-29-27-21-8-3-2-4-13-30(21)23/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,25,28)(H,26,31)
InChIKeyDEFHZVAGPHMETL-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.32
Rot. Bonds5

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

5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 78834040) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID78834040
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C24H24N6O2/c1-32-19-11-9-16(10-12-19)22-20(15-25-28-22)24(31)26-18-7-5-6-17(14-18)23-29-27-21-8-3-2-4-13-30(21)23/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,25,28)(H,26,31)
InChIKeyDEFHZVAGPHMETL-UHFFFAOYSA-N
XLogP4.32
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methoxy-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9373778
2,5-dimethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-3-carboxamide
CID 55382964
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
6-methoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 41489560
N-(3-bromophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78836023
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119943765
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 91889110
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 38757487
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 18206253
3-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669753

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide (CID 78834040) is 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide is COc1ccc(-c2[nH]ncc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is DEFHZVAGPHMETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-32-19-11-9-16(10-12-19)22-20(15-25-28-22)24(31)26-18-7-5-6-17(14-18)23-29-27-21-8-3-2-4-13-30(21)23/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,25,28)(H,26,31).
What are the key properties of 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide?
5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 78834040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).