[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate

C13H13ClN2O2 — CID 174624091

IUPAC[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate
SMILESCCC(=O)Oc1n[nH]c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H13ClN2O2/c1-3-11(17)18-13-8(2)12(15-16-13)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyHHVBZSRMFUXSTJ-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.35
Rot. Bonds3

About [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate

[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate (PubChem CID 174624091) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate
PubChem CID174624091
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate
SMILESCCC(=O)Oc1n[nH]c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H13ClN2O2/c1-3-11(17)18-13-8(2)12(15-16-13)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyHHVBZSRMFUXSTJ-UHFFFAOYSA-N
XLogP3.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate?
The IUPAC name of [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate (CID 174624091) is [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate?
The canonical SMILES for [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate is CCC(=O)Oc1n[nH]c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate?
The InChIKey is HHVBZSRMFUXSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-11(17)18-13-8(2)12(15-16-13)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate?
[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate has a molecular weight of 264.71 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl] propanoate is sourced from PubChem (CID 174624091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).