1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one

C13H14FN3O — CID 171593904

IUPAC1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cnn(Cc2ccncc2F)c1
InChIInChI=1S/C13H14FN3O/c1-9(2)13(18)11-5-16-17(8-11)7-10-3-4-15-6-12(10)14/h3-6,8-9H,7H2,1-2H3
InChIKeyBICJGYILAHREKD-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.30
Rot. Bonds4

About 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one

1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one (PubChem CID 171593904) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one
PubChem CID171593904
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cnn(Cc2ccncc2F)c1
InChIInChI=1S/C13H14FN3O/c1-9(2)13(18)11-5-16-17(8-11)7-10-3-4-15-6-12(10)14/h3-6,8-9H,7H2,1-2H3
InChIKeyBICJGYILAHREKD-UHFFFAOYSA-N
XLogP2.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-fluoro-4-pyridinyl)methyl]-2-methylpropanamide
CID 171523645
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753876
ethane;N-[(3-fluoro-4-pyridinyl)methyl]acetamide
CID 171522941
N,N'-diamino-4-[[4-(2-methylpropanoyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 170755771
1-(3-fluoro-4-pyridinyl)-4-methylpentan-3-ol
CID 104739077
2-amino-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 55267324
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 83811631

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one (CID 171593904) is 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one is CC(C)C(=O)c1cnn(Cc2ccncc2F)c1.
What is the InChIKey of 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one?
The InChIKey is BICJGYILAHREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9(2)13(18)11-5-16-17(8-11)7-10-3-4-15-6-12(10)14/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one?
1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one has a molecular weight of 247.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 171593904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).