1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone

C19H18ClN3O — CID 129045209

IUPAC1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(Cl)c(C)n1
InChIInChI=1S/C19H18ClN3O/c1-12-19(20)16(11-18(21-12)13(2)24)10-14-4-6-15(7-5-14)17-8-9-23(3)22-17/h4-9,11H,10H2,1-3H3
InChIKeyFHNCWWVTYTUDPL-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.24
Rot. Bonds4

About 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone

1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone (PubChem CID 129045209) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone
PubChem CID129045209
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(Cl)c(C)n1
InChIInChI=1S/C19H18ClN3O/c1-12-19(20)16(11-18(21-12)13(2)24)10-14-4-6-15(7-5-14)17-8-9-23(3)22-17/h4-9,11H,10H2,1-3H3
InChIKeyFHNCWWVTYTUDPL-UHFFFAOYSA-N
XLogP4.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone (CID 129045209) is 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone is CC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(Cl)c(C)n1.
What is the InChIKey of 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone?
The InChIKey is FHNCWWVTYTUDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-12-19(20)16(11-18(21-12)13(2)24)10-14-4-6-15(7-5-14)17-8-9-23(3)22-17/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone?
1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone has a molecular weight of 339.83 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 129045209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).