4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one

C16H21N3O — CID 103024001

IUPAC4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
SMILESCn1cc(CCC(=O)C(C)(C)c2ccc(N)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-16(2,13-5-7-14(17)8-6-13)15(20)9-4-12-10-18-19(3)11-12/h5-8,10-11H,4,9,17H2,1-3H3
InChIKeyTZJSMGVRBIKWRY-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.48
Rot. Bonds5

About 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one

4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one (PubChem CID 103024001) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
PubChem CID103024001
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
SMILESCn1cc(CCC(=O)C(C)(C)c2ccc(N)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-16(2,13-5-7-14(17)8-6-13)15(20)9-4-12-10-18-19(3)11-12/h5-8,10-11H,4,9,17H2,1-3H3
InChIKeyTZJSMGVRBIKWRY-UHFFFAOYSA-N
XLogP2.48
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-aminophenyl)cyclopropyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024143
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
2,2-dimethyl-6-(1-methylpyrazol-4-yl)hexan-3-one
CID 64505015
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
N-(5-amino-2-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
CID 120568841
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
N-[2-(4-aminophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide;dihydrochloride
CID 119547581
1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024078
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one?
The IUPAC name of 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one (CID 103024001) is 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one.
What is the SMILES notation for 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one?
The canonical SMILES for 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one is Cn1cc(CCC(=O)C(C)(C)c2ccc(N)cc2)cn1.
What is the InChIKey of 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one?
The InChIKey is TZJSMGVRBIKWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,13-5-7-14(17)8-6-13)15(20)9-4-12-10-18-19(3)11-12/h5-8,10-11H,4,9,17H2,1-3H3.
What are the key properties of 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one?
4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one has a molecular weight of 271.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one is sourced from PubChem (CID 103024001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).