methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate

C12H11ClN2O2 — CID 5295704

IUPACmethyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H11ClN2O2/c1-17-12(16)11-6-7-15(14-11)8-9-4-2-3-5-10(9)13/h2-7H,8H2,1H3
InChIKeyIMHCWJARTHICDQ-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.37
Rot. Bonds3

About methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate

methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 5295704) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID5295704
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H11ClN2O2/c1-17-12(16)11-6-7-15(14-11)8-9-4-2-3-5-10(9)13/h2-7H,8H2,1H3
InChIKeyIMHCWJARTHICDQ-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate (CID 5295704) is methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(Cc2ccccc2Cl)n1.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is IMHCWJARTHICDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-17-12(16)11-6-7-15(14-11)8-9-4-2-3-5-10(9)13/h2-7H,8H2,1H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 250.69 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 5295704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).