(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone

C13H13ClN2O — CID 106864825

IUPAC(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2ccc(C)cc2Cl)cn1
InChIInChI=1S/C13H13ClN2O/c1-3-16-8-10(7-15-16)13(17)11-5-4-9(2)6-12(11)14/h4-8H,3H2,1-2H3
InChIKeyQXWXIKKEFJONRI-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.10
Rot. Bonds3

About (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone

(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone (PubChem CID 106864825) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone
PubChem CID106864825
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2ccc(C)cc2Cl)cn1
InChIInChI=1S/C13H13ClN2O/c1-3-16-8-10(7-15-16)13(17)11-5-4-9(2)6-12(11)14/h4-8H,3H2,1-2H3
InChIKeyQXWXIKKEFJONRI-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dibromophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 107944306
(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963862
(1-ethylpyrazol-4-yl)-(5-fluoro-2-methylphenyl)methanone
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(1-ethylpyrazol-4-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 63327124
(1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone
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1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 106869688
(4-bromo-2-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43805096
(1-ethylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 114964370
(1-ethylpyrazol-4-yl)-(2-methylquinolin-4-yl)methanone
CID 105083333
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
(5-amino-1H-pyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanone
CID 65360867
(2-chloro-4-methylphenyl)-(4-propan-2-ylphenyl)methanone
CID 106860797

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone (CID 106864825) is (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)c2ccc(C)cc2Cl)cn1.
What is the InChIKey of (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is QXWXIKKEFJONRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-3-16-8-10(7-15-16)13(17)11-5-4-9(2)6-12(11)14/h4-8H,3H2,1-2H3.
What are the key properties of (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone?
(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 248.71 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 106864825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).