5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid

C18H20ClN3O3 — CID 154843204

IUPAC5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1C(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-21-16(11-14(20-21)18(24)25)17(23)22-10-4-2-3-5-15(22)12-6-8-13(19)9-7-12/h6-9,11,15H,2-5,10H2,1H3,(H,24,25)
InChIKeyVWJYZMSTZUYEQL-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.53
Rot. Bonds3

About 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid

5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 154843204) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID154843204
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1C(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-21-16(11-14(20-21)18(24)25)17(23)22-10-4-2-3-5-15(22)12-6-8-13(19)9-7-12/h6-9,11,15H,2-5,10H2,1H3,(H,24,25)
InChIKeyVWJYZMSTZUYEQL-UHFFFAOYSA-N
XLogP3.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 93064592
6-[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 164643258
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612892
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612893
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 42953217
[(2R)-2-(4-chlorophenyl)azepan-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 95629458
[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423609
[2-(2,4-dichlorophenyl)piperidin-1-yl]-(5-fluoro-1,3-dimethylpyrazol-4-yl)methanone
CID 56966890
5-bromo-6-[2-(4-chlorophenyl)piperidine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
CID 166391654
(5-chlorofuran-2-yl)-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51935584
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 9462600

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid (CID 154843204) is 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1C(=O)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VWJYZMSTZUYEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-21-16(11-14(20-21)18(24)25)17(23)22-10-4-2-3-5-15(22)12-6-8-13(19)9-7-12/h6-9,11,15H,2-5,10H2,1H3,(H,24,25).
What are the key properties of 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid?
5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)azepane-1-carbonyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 154843204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).