N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide

C21H26ClN7O — CID 170778472

IUPACN-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
SMILESCc1nnn(C)c1CN1CCc2c(C(=O)NCc3ccc(Cl)cc3)nn(C)c2CC1
InChIInChI=1S/C21H26ClN7O/c1-14-19(28(3)26-24-14)13-29-10-8-17-18(9-11-29)27(2)25-20(17)21(30)23-12-15-4-6-16(22)7-5-15/h4-7H,8-13H2,1-3H3,(H,23,30)
InChIKeyYVBANRUPVHPKEV-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.04
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide (PubChem CID 170778472) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
PubChem CID170778472
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC NameN-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
SMILESCc1nnn(C)c1CN1CCc2c(C(=O)NCc3ccc(Cl)cc3)nn(C)c2CC1
InChIInChI=1S/C21H26ClN7O/c1-14-19(28(3)26-24-14)13-29-10-8-17-18(9-11-29)27(2)25-20(17)21(30)23-12-15-4-6-16(22)7-5-15/h4-7H,8-13H2,1-3H3,(H,23,30)
InChIKeyYVBANRUPVHPKEV-UHFFFAOYSA-N
XLogP2.04
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-methyl-5-(2-phenylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066501
N-[(4-chlorophenyl)methyl]-5-(2,6-difluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066494
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066637
N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389004
5-[2-(4-chlorophenoxy)acetyl]-N-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066561
N-benzyl-1-methyl-5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 45162521
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CID 26223552
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CID 170928558
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18129721
N-[(4-chlorophenyl)methyl]-4-fluoro-1-methyl-5-(morpholin-4-ylmethyl)indazole-3-carboxamide;ethane
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1-methyl-N,5-bis(naphthalen-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 118933303
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CID 53066527

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide (CID 170778472) is N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide is Cc1nnn(C)c1CN1CCc2c(C(=O)NCc3ccc(Cl)cc3)nn(C)c2CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
The InChIKey is YVBANRUPVHPKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-14-19(28(3)26-24-14)13-29-10-8-17-18(9-11-29)27(2)25-20(17)21(30)23-12-15-4-6-16(22)7-5-15/h4-7H,8-13H2,1-3H3,(H,23,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-[(3,5-dimethyltriazol-4-yl)methyl]-1-methyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide is sourced from PubChem (CID 170778472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).