1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one

C14H16ClN3O — CID 105128123

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCc1ccncc1
InChIInChI=1S/C14H16ClN3O/c1-10-13(14(15)18(2)17-10)9-12(19)4-3-11-5-7-16-8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyMIPYAKNCQPKVRF-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.52
Rot. Bonds5

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one (PubChem CID 105128123) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
PubChem CID105128123
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)CCc1ccncc1
InChIInChI=1S/C14H16ClN3O/c1-10-13(14(15)18(2)17-10)9-12(19)4-3-11-5-7-16-8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeyMIPYAKNCQPKVRF-UHFFFAOYSA-N
XLogP2.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-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

4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one
CID 105109768
4-pyridin-4-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 105085803
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
CID 105128169
1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105107531
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
CID 116559311
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537
1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one
CID 105111013
5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
CID 105093132
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one (CID 105128123) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one is Cc1nn(C)c(Cl)c1CC(=O)CCc1ccncc1.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one?
The InChIKey is MIPYAKNCQPKVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10-13(14(15)18(2)17-10)9-12(19)4-3-11-5-7-16-8-6-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one has a molecular weight of 277.75 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 105128123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).