4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one

C13H16FN3O — CID 113363203

IUPAC4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1cc(F)ccc1-n1[nH]c(C(C)C)c(N)c1=O
InChIInChI=1S/C13H16FN3O/c1-7(2)12-11(15)13(18)17(16-12)10-5-4-9(14)6-8(10)3/h4-7,16H,15H2,1-3H3
InChIKeyYRVCREVZSBHIRA-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.32
Rot. Bonds2

About 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one

4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 113363203) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID113363203
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1cc(F)ccc1-n1[nH]c(C(C)C)c(N)c1=O
InChIInChI=1S/C13H16FN3O/c1-7(2)12-11(15)13(18)17(16-12)10-5-4-9(14)6-8(10)3/h4-7,16H,15H2,1-3H3
InChIKeyYRVCREVZSBHIRA-UHFFFAOYSA-N
XLogP2.32
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one (CID 113363203) is 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one is Cc1cc(F)ccc1-n1[nH]c(C(C)C)c(N)c1=O.
What is the InChIKey of 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is YRVCREVZSBHIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-7(2)12-11(15)13(18)17(16-12)10-5-4-9(14)6-8(10)3/h4-7,16H,15H2,1-3H3.
What are the key properties of 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 249.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 113363203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).