2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one

C15H19FN2O — CID 17168667

IUPAC2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(C)C
InChIInChI=1S/C15H19FN2O/c1-10(2)4-9-14-11(3)17-18(15(14)19)13-7-5-12(16)6-8-13/h5-8,10,17H,4,9H2,1-3H3
InChIKeyGXDPVIMPKPZNTP-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.20
Rot. Bonds4

About 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one (PubChem CID 17168667) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one
PubChem CID17168667
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(C)C
InChIInChI=1S/C15H19FN2O/c1-10(2)4-9-14-11(3)17-18(15(14)19)13-7-5-12(16)6-8-13/h5-8,10,17H,4,9H2,1-3H3
InChIKeyGXDPVIMPKPZNTP-UHFFFAOYSA-N
XLogP3.20
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one (CID 17168667) is 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(C)C.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one?
The InChIKey is GXDPVIMPKPZNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-10(2)4-9-14-11(3)17-18(15(14)19)13-7-5-12(16)6-8-13/h5-8,10,17H,4,9H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one has a molecular weight of 262.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-(3-methylbutyl)-1H-pyrazol-3-one is sourced from PubChem (CID 17168667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).