(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate

C12H11ClN2O2 — CID 55425804

IUPAC(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H11ClN2O2/c1-15-7-10(6-14-15)12(16)17-8-9-2-4-11(13)5-3-9/h2-7H,8H2,1H3
InChIKeyUEEQCMHBPXYJFX-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.43
Rot. Bonds3

About (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate

(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate (PubChem CID 55425804) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
PubChem CID55425804
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H11ClN2O2/c1-15-7-10(6-14-15)12(16)17-8-9-2-4-11(13)5-3-9/h2-7H,8H2,1H3
InChIKeyUEEQCMHBPXYJFX-UHFFFAOYSA-N
XLogP2.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate (CID 55425804) is (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCc2ccc(Cl)cc2)cn1.
What is the InChIKey of (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate?
The InChIKey is UEEQCMHBPXYJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-15-7-10(6-14-15)12(16)17-8-9-2-4-11(13)5-3-9/h2-7H,8H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate?
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate has a molecular weight of 250.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55425804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).