5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

C11H12FN3O — CID 71601101

IUPAC5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3O/c1-15(7-9-6-11(16)14-13-9)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeySMZYCJSQYLALCN-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.48
Rot. Bonds3

About 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601101) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601101
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3O/c1-15(7-9-6-11(16)14-13-9)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeySMZYCJSQYLALCN-UHFFFAOYSA-N
XLogP1.48
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1H-Pyrazol-5-ol, 3-methyl-1-phenyl-
CID 70335
5-Methyl-2-phenyl-2H-pyrazole-3,4-dione 4-oxime
CID 608928
1-phenyl-2,3-dihydro-1H-pyrazol-3-one
CID 594724
4-Aminoantipyrine hydrochloride
CID 72639
3-tert-butyl-1-phenyl-1H-pyrazol-5-ol
CID 849362
2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol
CID 892717
Phenylaminoacetohydrazide
CID 317734

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601101) is 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is CN(Cc1cc(=O)[nH][nH]1)c1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is SMZYCJSQYLALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-15(7-9-6-11(16)14-13-9)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H2,13,14,16).
What are the key properties of 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 221.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).