2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone

C14H16ClN3O — CID 703700

IUPAC2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN3O/c1-9-7-10(2)18(17-9)14(19)8-16-13-6-4-5-12(15)11(13)3/h4-7,16H,8H2,1-3H3
InChIKeyFHLNURIOAVMSFC-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.21
Rot. Bonds3

About 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone

2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 703700) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID703700
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN3O/c1-9-7-10(2)18(17-9)14(19)8-16-13-6-4-5-12(15)11(13)3/h4-7,16H,8H2,1-3H3
InChIKeyFHLNURIOAVMSFC-UHFFFAOYSA-N
XLogP3.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 703700) is 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is FHLNURIOAVMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9-7-10(2)18(17-9)14(19)8-16-13-6-4-5-12(15)11(13)3/h4-7,16H,8H2,1-3H3.
What are the key properties of 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 277.75 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 703700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).