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

C14H19N3O — CID 103995029

IUPAC4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1cc(C)cc(-n2[nH]c(C(C)C)c(N)c2=O)c1
InChIInChI=1S/C14H19N3O/c1-8(2)13-12(15)14(18)17(16-13)11-6-9(3)5-10(4)7-11/h5-8,16H,15H2,1-4H3
InChIKeyXHTCVVSAOZRABS-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.49
Rot. Bonds2

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

4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 103995029) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID103995029
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1cc(C)cc(-n2[nH]c(C(C)C)c(N)c2=O)c1
InChIInChI=1S/C14H19N3O/c1-8(2)13-12(15)14(18)17(16-13)11-6-9(3)5-10(4)7-11/h5-8,16H,15H2,1-4H3
InChIKeyXHTCVVSAOZRABS-UHFFFAOYSA-N
XLogP2.49
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363130
4-amino-2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995030
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
4-amino-5-cyclopropyl-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one
CID 103995032
4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363203
4-amino-2-ethyl-5-propan-2-yl-1H-pyrazol-3-one
CID 103995081
3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione
CID 166188406
5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one
CID 66022109
1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazolidine-3,5-dione
CID 102582539
4-amino-2-(3,5-dimethylphenyl)-1,5-dimethylpyrazol-3-one
CID 43542627
4-amino-2-[(3-bromophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
CID 113363200
2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one
CID 66022107

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one (CID 103995029) is 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one is Cc1cc(C)cc(-n2[nH]c(C(C)C)c(N)c2=O)c1.
What is the InChIKey of 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is XHTCVVSAOZRABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-8(2)13-12(15)14(18)17(16-13)11-6-9(3)5-10(4)7-11/h5-8,16H,15H2,1-4H3.
What are the key properties of 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one?
4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 245.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 103995029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).