ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate

C14H15ClN2O2 — CID 2746532

IUPACethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-8-10(2)16-17(13)9-11-4-6-12(15)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyADUCAFRYXBKUHL-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate

ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 2746532) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate
PubChem CID2746532
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-8-10(2)16-17(13)9-11-4-6-12(15)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyADUCAFRYXBKUHL-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate (CID 2746532) is ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is ADUCAFRYXBKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-8-10(2)16-17(13)9-11-4-6-12(15)7-5-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 2746532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).