4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one

C15H16ClFN2O — CID 62129863

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCc1nn(CCCC(=O)c2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C15H16ClFN2O/c1-10-15(16)11(2)19(18-10)9-3-4-14(20)12-5-7-13(17)8-6-12/h5-8H,3-4,9H2,1-2H3
InChIKeyWBJOONXBZZWTFT-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.96
Rot. Bonds5

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 62129863) has the molecular formula C15H16ClFN2O and a molecular weight of 294.76 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID62129863
Molecular FormulaC15H16ClFN2O
Molecular Weight294.76 g/mol
Exact Mass294.09
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one
SMILESCc1nn(CCCC(=O)c2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C15H16ClFN2O/c1-10-15(16)11(2)19(18-10)9-3-4-14(20)12-5-7-13(17)8-6-12/h5-8H,3-4,9H2,1-2H3
InChIKeyWBJOONXBZZWTFT-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one (CID 62129863) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one is Cc1nn(CCCC(=O)c2ccc(F)cc2)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is WBJOONXBZZWTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O/c1-10-15(16)11(2)19(18-10)9-3-4-14(20)12-5-7-13(17)8-6-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 294.76 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 62129863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).