(E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one

C27H30N2O — CID 11842345

IUPAC(E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)n2nc(-c3ccccc3)c3c2C(C(C)C)CCC3C)cc1
InChIInChI=1S/C27H30N2O/c1-18(2)23-16-12-20(4)25-26(22-8-6-5-7-9-22)28-29(27(23)25)24(30)17-15-21-13-10-19(3)11-14-21/h5-11,13-15,17-18,20,23H,12,16H2,1-4H3/b17-15+
InChIKeyNOUFPOCYMCRHOK-BMRADRMJSA-N
MW398.55 g/mol
LogP6.85
Rot. Bonds4

About (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one

(E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one (PubChem CID 11842345) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one
PubChem CID11842345
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name(E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)n2nc(-c3ccccc3)c3c2C(C(C)C)CCC3C)cc1
InChIInChI=1S/C27H30N2O/c1-18(2)23-16-12-20(4)25-26(22-8-6-5-7-9-22)28-29(27(23)25)24(30)17-15-21-13-10-19(3)11-14-21/h5-11,13-15,17-18,20,23H,12,16H2,1-4H3/b17-15+
InChIKeyNOUFPOCYMCRHOK-BMRADRMJSA-N
XLogP6.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-3,5-diphenyl-1H-pyrazole
CID 828167
(E)-3-(4-phenylphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46225284
4-(3,5-diphenylpyrazol-1-yl)-7-methyl-1H-quinolin-2-one
CID 177377185
3,5-Dimethylpyrazolyl 4-phenylphenyl ketone
CID 679810
7-isopropyl-4-methyl-2-(2-methyl-3,3-diphenylpropanoyl)-3-phenyl-4,5,6,7-tetrahydro-2H-indazole
CID 56688702
Benzo[c]pyrazole, 4,5,6,7-tetrahydro-3-(4-fluorophenyl)-2-(3-methylbenzoyl)-
CID 562387
3-(3-Fluorophenyl)-2-(3-methylbenzoyl)-4,5,6,7-tetrahydro-2H-indazole
CID 576876
(E)-1-(3,5-dimethyl-4-phenylpyrazol-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 130281003
3-(4-fluorophenyl)-2-methyl-5-phenyl-4H-pyrazolo[1,5-a]pyridin-7-one
CID 158912167
3-(4-Methylphenyl)-4,5,6,7-tetrahydro-2H-benzo[c][1,2]diazol-2-yl-phenylmethanone
CID 569428
2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]prop-2-en-1-one
CID 10567883
2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-phenylsulfanylpropan-1-one
CID 15256250

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one (CID 11842345) is (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)n2nc(-c3ccccc3)c3c2C(C(C)C)CCC3C)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
The InChIKey is NOUFPOCYMCRHOK-BMRADRMJSA-N. The full InChI is InChI=1S/C27H30N2O/c1-18(2)23-16-12-20(4)25-26(22-8-6-5-7-9-22)28-29(27(23)25)24(30)17-15-21-13-10-19(3)11-14-21/h5-11,13-15,17-18,20,23H,12,16H2,1-4H3/b17-15+.
What are the key properties of (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one has a molecular weight of 398.55 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 11842345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).