ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate

C13H13ClN2O2 — CID 75360673

IUPACethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-8-15-16-12(11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyHQLAVFDHFKNCHO-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.83
Rot. Bonds4

About ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate (PubChem CID 75360673) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
PubChem CID75360673
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Nameethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-8-15-16-12(11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyHQLAVFDHFKNCHO-UHFFFAOYSA-N
XLogP2.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate (CID 75360673) is ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate?
The InChIKey is HQLAVFDHFKNCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-8-15-16-12(11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 75360673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).