4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one

C17H17N3O — CID 103995003

IUPAC4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(-c3ccccc3)c(N)c2=O)c(C)c1
InChIInChI=1S/C17H17N3O/c1-11-8-9-14(12(2)10-11)20-17(21)15(18)16(19-20)13-6-4-3-5-7-13/h3-10,19H,18H2,1-2H3
InChIKeyXKBNTRCZXHFWRS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.03
Rot. Bonds2

About 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one

4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 103995003) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID103995003
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(-c3ccccc3)c(N)c2=O)c(C)c1
InChIInChI=1S/C17H17N3O/c1-11-8-9-14(12(2)10-11)20-17(21)15(18)16(19-20)13-6-4-3-5-7-13/h3-10,19H,18H2,1-2H3
InChIKeyXKBNTRCZXHFWRS-UHFFFAOYSA-N
XLogP3.03
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one
CID 103994908
4-amino-2-(4-fluorophenyl)-5-phenyl-1H-pyrazol-3-one
CID 103994916
2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 66022313
2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one
CID 104844863
4-amino-5-phenyl-2-propyl-1H-pyrazol-3-one
CID 103995086
3-[2-(2,4-dimethylphenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-phenyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3439407
4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363203
2-(2,4-dimethylphenyl)-4-[[3-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4668808
2-(2,4-dimethylphenyl)-1H-chromeno[2,3-c]pyrazole-3,7-dione
CID 46329182
4-(2,4-dimethylphenyl)-1-methyl-3H-quinoxalin-2-one
CID 117006699
2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4193020
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163181819

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one (CID 103995003) is 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(-c3ccccc3)c(N)c2=O)c(C)c1.
What is the InChIKey of 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is XKBNTRCZXHFWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-8-9-14(12(2)10-11)20-17(21)15(18)16(19-20)13-6-4-3-5-7-13/h3-10,19H,18H2,1-2H3.
What are the key properties of 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one?
4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 279.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,4-dimethylphenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 103995003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).