1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone

C16H14ClN5O — CID 4899452

IUPAC1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cc(Nc3ccc(Cl)cc3)ncn2)c1C
InChIInChI=1S/C16H14ClN5O/c1-10-14(11(2)23)8-20-22(10)16-7-15(18-9-19-16)21-13-5-3-12(17)4-6-13/h3-9H,1-2H3,(H,18,19,21)
InChIKeyQHDLRSDSNXWBAS-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.57
Rot. Bonds4

About 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone

1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone (PubChem CID 4899452) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
PubChem CID4899452
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cc(Nc3ccc(Cl)cc3)ncn2)c1C
InChIInChI=1S/C16H14ClN5O/c1-10-14(11(2)23)8-20-22(10)16-7-15(18-9-19-16)21-13-5-3-12(17)4-6-13/h3-9H,1-2H3,(H,18,19,21)
InChIKeyQHDLRSDSNXWBAS-UHFFFAOYSA-N
XLogP3.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(6-anilinopyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone
CID 15944231
1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
CID 4972505
1-[1-(4-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]ethanone
CID 90327142
1-[1-[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
CID 4894048
ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 7678152
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
5-methyl-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108744669
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842
6-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356962
2-(6-anilinopyrimidin-4-yl)-4,5-dichloropyridazin-3-one
CID 15944232
2-(4-chlorophenoxy)-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 121073975
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone (CID 4899452) is 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2cc(Nc3ccc(Cl)cc3)ncn2)c1C.
What is the InChIKey of 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
The InChIKey is QHDLRSDSNXWBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-10-14(11(2)23)8-20-22(10)16-7-15(18-9-19-16)21-13-5-3-12(17)4-6-13/h3-9H,1-2H3,(H,18,19,21).
What are the key properties of 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone has a molecular weight of 327.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 4899452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).