4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one

C11H10F2N2O — CID 165457712

IUPAC4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2N2O/c1-6-10(11(16)15(2)14-6)7-3-4-8(12)9(13)5-7/h3-5,14H,1-2H3
InChIKeyAJWZTOFBDYUDRX-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.97
Rot. Bonds1

About 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 165457712) has the molecular formula C11H10F2N2O and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID165457712
Molecular FormulaC11H10F2N2O
Molecular Weight224.21 g/mol
Exact Mass224.08
IUPAC Name4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2N2O/c1-6-10(11(16)15(2)14-6)7-3-4-8(12)9(13)5-7/h3-5,14H,1-2H3
InChIKeyAJWZTOFBDYUDRX-UHFFFAOYSA-N
XLogP1.97
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 165457712) is 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is AJWZTOFBDYUDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O/c1-6-10(11(16)15(2)14-6)7-3-4-8(12)9(13)5-7/h3-5,14H,1-2H3.
What are the key properties of 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 224.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 165457712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).