methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate

C12H9ClN2O3 — CID 660583

IUPACmethyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H9ClN2O3/c1-18-12(17)10-6-7-15(14-10)11(16)8-2-4-9(13)5-3-8/h2-7H,1H3
InChIKeyUXHSQOPCNSNIRJ-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.01
Rot. Bonds2

About methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate

methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate (PubChem CID 660583) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate
PubChem CID660583
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Namemethyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H9ClN2O3/c1-18-12(17)10-6-7-15(14-10)11(16)8-2-4-9(13)5-3-8/h2-7H,1H3
InChIKeyUXHSQOPCNSNIRJ-UHFFFAOYSA-N
XLogP2.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate (CID 660583) is methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate is COC(=O)c1ccn(C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate?
The InChIKey is UXHSQOPCNSNIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-18-12(17)10-6-7-15(14-10)11(16)8-2-4-9(13)5-3-8/h2-7H,1H3.
What are the key properties of methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate?
methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate has a molecular weight of 264.67 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorobenzoyl)pyrazole-3-carboxylate is sourced from PubChem (CID 660583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).