benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate

C17H13ClN2O2 — CID 60546555

IUPACbenzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H13ClN2O2/c18-14-7-4-8-15(11-14)20-10-9-16(19-20)17(21)22-12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeySRSYFTBCEXPXNM-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.88
Rot. Bonds4

About benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate

benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 60546555) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
PubChem CID60546555
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Namebenzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H13ClN2O2/c18-14-7-4-8-15(11-14)20-10-9-16(19-20)17(21)22-12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeySRSYFTBCEXPXNM-UHFFFAOYSA-N
XLogP3.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546133
benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate
CID 61308676
(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
(4-tert-butylphenyl)methyl 1-pyridin-3-ylpyrazole-3-carboxylate
CID 166359913
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 86846505
2-(4-chlorophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078013
2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189144
[2-(aminomethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone
CID 119467359
N-(2-anilino-2-oxoethyl)-1-(3-chlorophenyl)-N-methylpyrazole-3-carboxamide
CID 51122600
ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174407348
1-(3-chlorophenyl)-3-phenylpyrazole
CID 170994248

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate (CID 60546555) is benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate is O=C(OCc1ccccc1)c1ccn(-c2cccc(Cl)c2)n1.
What is the InChIKey of benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is SRSYFTBCEXPXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-14-7-4-8-15(11-14)20-10-9-16(19-20)17(21)22-12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate?
benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 312.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 60546555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).