3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one

C17H16ClN3O — CID 135355261

IUPAC3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one
SMILESCC(c1ccccc1)n1cc(-c2cc(Cl)c(=O)n(C)c2)cn1
InChIInChI=1S/C17H16ClN3O/c1-12(13-6-4-3-5-7-13)21-11-15(9-19-21)14-8-16(18)17(22)20(2)10-14/h3-12H,1-2H3
InChIKeyLMSPINBPGAWAOJ-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.51
Rot. Bonds3

About 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one

3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one (PubChem CID 135355261) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one
PubChem CID135355261
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one
SMILESCC(c1ccccc1)n1cc(-c2cc(Cl)c(=O)n(C)c2)cn1
InChIInChI=1S/C17H16ClN3O/c1-12(13-6-4-3-5-7-13)21-11-15(9-19-21)14-8-16(18)17(22)20(2)10-14/h3-12H,1-2H3
InChIKeyLMSPINBPGAWAOJ-UHFFFAOYSA-N
XLogP3.51
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
The IUPAC name of 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one (CID 135355261) is 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one.
What is the SMILES notation for 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
The canonical SMILES for 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one is CC(c1ccccc1)n1cc(-c2cc(Cl)c(=O)n(C)c2)cn1.
What is the InChIKey of 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
The InChIKey is LMSPINBPGAWAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12(13-6-4-3-5-7-13)21-11-15(9-19-21)14-8-16(18)17(22)20(2)10-14/h3-12H,1-2H3.
What are the key properties of 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one has a molecular weight of 313.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one is sourced from PubChem (CID 135355261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).