(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one

C13H13ClN2O — CID 93455407

IUPAC(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)n2cc(Cl)cn2)cc1
InChIInChI=1S/C13H13ClN2O/c1-9-3-5-11(6-4-9)13(17)10(2)16-8-12(14)7-15-16/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyQKIJCQUVAYGQTO-SNVBAGLBSA-N
MW248.71 g/mol
LogP3.29
Rot. Bonds3

About (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one

(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one (PubChem CID 93455407) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one
PubChem CID93455407
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)n2cc(Cl)cn2)cc1
InChIInChI=1S/C13H13ClN2O/c1-9-3-5-11(6-4-9)13(17)10(2)16-8-12(14)7-15-16/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyQKIJCQUVAYGQTO-SNVBAGLBSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one (CID 93455407) is (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)[C@@H](C)n2cc(Cl)cn2)cc1.
What is the InChIKey of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is QKIJCQUVAYGQTO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-3-5-11(6-4-9)13(17)10(2)16-8-12(14)7-15-16/h3-8,10H,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one?
(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 248.71 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 93455407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).