1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one

C15H18ClN3O — CID 105107531

IUPAC1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)Cc1ccncc1Cl
InChIInChI=1S/C15H18ClN3O/c1-10-14(11(2)19(3)18-10)5-4-13(20)8-12-6-7-17-9-15(12)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCCOPMFSCBZLEJO-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.83
Rot. Bonds5

About 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one

1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one (PubChem CID 105107531) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
PubChem CID105107531
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)Cc1ccncc1Cl
InChIInChI=1S/C15H18ClN3O/c1-10-14(11(2)19(3)18-10)5-4-13(20)8-12-6-7-17-9-15(12)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCCOPMFSCBZLEJO-UHFFFAOYSA-N
XLogP2.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105088436
1-(4-methyl-3-pyridinyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 105113394
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
1-(1-methylimidazol-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)pentan-3-one
CID 105133788
1-(4-methyl-3-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105113419
N-(pyridin-4-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47134470
1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105129160
1-(1-methylpyrazol-4-yl)-5-(1,3,5-trimethylpyrazol-4-yl)pentan-3-one
CID 103024140
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
1-pyridin-3-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105081186
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one (CID 105107531) is 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one is Cc1nn(C)c(C)c1CCC(=O)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The InChIKey is CCOPMFSCBZLEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10-14(11(2)19(3)18-10)5-4-13(20)8-12-6-7-17-9-15(12)16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one has a molecular weight of 291.78 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one is sourced from PubChem (CID 105107531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).