2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one

C12H13FN2O — CID 66020493

IUPAC2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2ccc(F)cc2)c(=O)c1C
InChIInChI=1S/C12H13FN2O/c1-8-9(2)14-15(12(8)16)7-10-3-5-11(13)6-4-10/h3-6,14H,7H2,1-2H3
InChIKeyGGHZUYWUKMGJGV-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.98
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one

2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one (PubChem CID 66020493) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one
PubChem CID66020493
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(Cc2ccc(F)cc2)c(=O)c1C
InChIInChI=1S/C12H13FN2O/c1-8-9(2)14-15(12(8)16)7-10-3-5-11(13)6-4-10/h3-6,14H,7H2,1-2H3
InChIKeyGGHZUYWUKMGJGV-UHFFFAOYSA-N
XLogP1.98
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Piperylone
CID 17319
3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 1202215
1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
5-Methyl-2-(3-phenylpropyl)-2,3-dihydro-1H-pyrazol-3-one
CID 3715236
1-Benzyl-1,2,3,6-tetrahydropyridazine-3,6-dione
CID 683539
3-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)propanenitrile
CID 2054802
1-Benzyl-1H-pyrazol-3(2H)-one
CID 12199811
2-benzyl-1-methyl-1,2,5,6,7,8-hexahydropyrazolo[4,3-d]azepin-3(4H)-one
CID 45484726
1-methyl-3-phenyl-1H-pyrazol-5-ol
CID 2763504
4-(2-aminoethyl)-5-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 4715335
4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydro-3H-pyrazol-3-one
CID 4715336
4-amino-2-methyl-3-phenyl-1H-pyrazol-5-one
CID 10176462

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one (CID 66020493) is 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(Cc2ccc(F)cc2)c(=O)c1C.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is GGHZUYWUKMGJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-8-9(2)14-15(12(8)16)7-10-3-5-11(13)6-4-10/h3-6,14H,7H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one?
2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 220.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).