4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C15H15FN4O2 — CID 3915724

IUPAC4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccccc1F)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H15FN4O2/c1-7-11(14(21)19-17-7)13(9-5-3-4-6-10(9)16)12-8(2)18-20-15(12)22/h3-6,13H,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyYSPNTZNHRHKYJZ-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.66
Rot. Bonds3

About 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3915724) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3915724
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccccc1F)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H15FN4O2/c1-7-11(14(21)19-17-7)13(9-5-3-4-6-10(9)16)12-8(2)18-20-15(12)22/h3-6,13H,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyYSPNTZNHRHKYJZ-UHFFFAOYSA-N
XLogP1.66
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(S)-(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 719870
4-[(4-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3146764
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
CID 91962742
4-[(3-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3164617
3-[(2-fluorophenyl)-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 54703494
4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 21379981
4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163329186
4-(2-fluorophenoxy)-5-methyl-1,2-dihydropyrazol-3-one
CID 118430654
4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 4673809
1-fluoro-2-propan-2-ylbenzene;3-propan-2-yl-1H-pyridin-2-one
CID 161316571
4-[[5-(4-chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163325601
[(2-fluorophenyl)-phenylmethyl]phosphonic acid
CID 66796437

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3915724) is 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1ccccc1F)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is YSPNTZNHRHKYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c1-7-11(14(21)19-17-7)13(9-5-3-4-6-10(9)16)12-8(2)18-20-15(12)22/h3-6,13H,1-2H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 302.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3915724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).