methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate

C17H13ClN2O2 — CID 11709408

IUPACmethyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2ccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClN2O2/c1-22-17(21)13-3-2-4-15(11-13)20-10-9-16(19-20)12-5-7-14(18)8-6-12/h2-11H,1H3
InChIKeyBFPYADMYSNTVOR-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.98
Rot. Bonds3

About methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate

methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate (PubChem CID 11709408) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate
PubChem CID11709408
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Namemethyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2ccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H13ClN2O2/c1-22-17(21)13-3-2-4-15(11-13)20-10-9-16(19-20)12-5-7-14(18)8-6-12/h2-11H,1H3
InChIKeyBFPYADMYSNTVOR-UHFFFAOYSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate
CID 118404812
methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
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1-(3-chlorophenyl)-3-phenylpyrazole
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methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
CID 56858913
3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazole
CID 23524520
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
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methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxylate
CID 135303887

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate (CID 11709408) is methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate is COC(=O)c1cccc(-n2ccc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate?
The InChIKey is BFPYADMYSNTVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-17(21)13-3-2-4-15(11-13)20-10-9-16(19-20)12-5-7-14(18)8-6-12/h2-11H,1H3.
What are the key properties of methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate?
methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate has a molecular weight of 312.76 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 11709408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).