1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one

C15H18ClN3O — CID 105109768

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CCc1ccncc1
InChIInChI=1S/C15H18ClN3O/c1-3-19-14(15(16)11(2)18-19)10-13(20)5-4-12-6-8-17-9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyQUBFKQWAEFCAJF-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.00
Rot. Bonds6

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one (PubChem CID 105109768) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one
PubChem CID105109768
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one
SMILESCCn1nc(C)c(Cl)c1CC(=O)CCc1ccncc1
InChIInChI=1S/C15H18ClN3O/c1-3-19-14(15(16)11(2)18-19)10-13(20)5-4-12-6-8-17-9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyQUBFKQWAEFCAJF-UHFFFAOYSA-N
XLogP3.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114980628
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146774
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-one
CID 66072201
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
CID 114980636
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
CID 114980588
1-(2-amino-1,3-thiazol-4-yl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-one
CID 116575642
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589719
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
CID 116583961
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one (CID 105109768) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one is CCn1nc(C)c(Cl)c1CC(=O)CCc1ccncc1.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one?
The InChIKey is QUBFKQWAEFCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-19-14(15(16)11(2)18-19)10-13(20)5-4-12-6-8-17-9-7-12/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one has a molecular weight of 291.78 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 105109768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).