ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate

C12H11ClN2O2 — CID 14129378

IUPACethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2O2/c1-2-17-12(16)11-7-8-15(14-11)10-5-3-9(13)4-6-10/h3-8H,2H2,1H3
InChIKeyBXARJABSUGEGFH-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.70
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate

ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 14129378) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate
PubChem CID14129378
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Nameethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11ClN2O2/c1-2-17-12(16)11-7-8-15(14-11)10-5-3-9(13)4-6-10/h3-8H,2H2,1H3
InChIKeyBXARJABSUGEGFH-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate (CID 14129378) is ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is BXARJABSUGEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-2-17-12(16)11-7-8-15(14-11)10-5-3-9(13)4-6-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate?
ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 250.69 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 14129378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).