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

C24H24ClFN4O2 — CID 55975088

IUPAC1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NCCNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)c1ccccc1F
InChIInChI=1S/C24H24ClFN4O2/c25-16-10-12-17(13-11-16)30-21-9-3-1-2-7-19(21)22(29-30)24(32)28-15-14-27-23(31)18-6-4-5-8-20(18)26/h4-6,8,10-13H,1-3,7,9,14-15H2,(H,27,31)(H,28,32)
InChIKeyLTJCZJQOXIYHCS-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.09
Rot. Bonds6

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

1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 55975088) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID55975088
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NCCNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)c1ccccc1F
InChIInChI=1S/C24H24ClFN4O2/c25-16-10-12-17(13-11-16)30-21-9-3-1-2-7-19(21)22(29-30)24(32)28-15-14-27-23(31)18-6-4-5-8-20(18)26/h4-6,8,10-13H,1-3,7,9,14-15H2,(H,27,31)(H,28,32)
InChIKeyLTJCZJQOXIYHCS-UHFFFAOYSA-N
XLogP4.09
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminobutyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119496276
N'-(2-fluorobenzoyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 17421166
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
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
N-[2-(4-chlorophenoxy)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46680579
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-(methylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 120829458
1-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24605170
N-[3-(2-fluorophenoxy)propyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18288305
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
N-[2-(methylamino)ethyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119503192
1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24605231

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 55975088) is 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(NCCNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)c1ccccc1F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is LTJCZJQOXIYHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c25-16-10-12-17(13-11-16)30-21-9-3-1-2-7-19(21)22(29-30)24(32)28-15-14-27-23(31)18-6-4-5-8-20(18)26/h4-6,8,10-13H,1-3,7,9,14-15H2,(H,27,31)(H,28,32).
What are the key properties of 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 454.93 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55975088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).