1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C22H25ClN6O — CID 86935888

IUPAC1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NCCc1nncn1C1CC1)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2
InChIInChI=1S/C22H25ClN6O/c23-15-6-8-17(9-7-15)29-19-5-3-1-2-4-18(19)21(27-29)22(30)24-13-12-20-26-25-14-28(20)16-10-11-16/h6-9,14,16H,1-5,10-13H2,(H,24,30)
InChIKeyKKUNWPDJAJXJTL-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.69
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 86935888) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID86935888
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NCCc1nncn1C1CC1)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2
InChIInChI=1S/C22H25ClN6O/c23-15-6-8-17(9-7-15)29-19-5-3-1-2-4-18(19)21(27-29)22(30)24-13-12-20-26-25-14-28(20)16-10-11-16/h6-9,14,16H,1-5,10-13H2,(H,24,30)
InChIKeyKKUNWPDJAJXJTL-UHFFFAOYSA-N
XLogP3.69
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55975088
N-(3-aminobutyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119496276
3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
CID 56787010
N-(2-amino-2-methylpropyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119627231
1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5-(furan-2-yl)pyrazole-3-carboxamide
CID 86906330
1-(4-chlorophenyl)-N-[2-(methylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 120829458
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46680579
1-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 112841330
2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119171786
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone
CID 119378590
N-[2-(methylamino)ethyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119503192

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 86935888) is 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(NCCc1nncn1C1CC1)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is KKUNWPDJAJXJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c23-15-6-8-17(9-7-15)29-19-5-3-1-2-4-18(19)21(27-29)22(30)24-13-12-20-26-25-14-28(20)16-10-11-16/h6-9,14,16H,1-5,10-13H2,(H,24,30).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 424.94 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 86935888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).