N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide

C17H14ClN3O — CID 91541109

IUPACN-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nnc2cccccc1-2)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O/c1-11(12-7-9-13(18)10-8-12)19-17(22)16-14-5-3-2-4-6-15(14)20-21-16/h2-11H,1H3,(H,19,22)
InChIKeyFRGWZHUBXGGOIU-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.73
Rot. Bonds3

About N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide

N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide (PubChem CID 91541109) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide
PubChem CID91541109
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC NameN-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nnc2cccccc1-2)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O/c1-11(12-7-9-13(18)10-8-12)19-17(22)16-14-5-3-2-4-6-15(14)20-21-16/h2-11H,1H3,(H,19,22)
InChIKeyFRGWZHUBXGGOIU-UHFFFAOYSA-N
XLogP3.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-phenylethyl]cyclohepta[c]pyrazole-3-carboxamide
CID 91287100
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 81352338
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
(2S)-2-amino-N-[1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 104897669
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242817
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242814
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 92717279

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide (CID 91541109) is N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide is CC(NC(=O)c1nnc2cccccc1-2)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide?
The InChIKey is FRGWZHUBXGGOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-11(12-7-9-13(18)10-8-12)19-17(22)16-14-5-3-2-4-6-15(14)20-21-16/h2-11H,1H3,(H,19,22).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide?
N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]cyclohepta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 91541109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).