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

C21H26N2O — CID 10567883

IUPAC2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)n1nc2c(c1-c1ccccc1)[C@H](C)CC[C@H]2C(C)C
InChIInChI=1S/C21H26N2O/c1-13(2)17-12-11-15(5)18-19(17)22-23(21(24)14(3)4)20(18)16-9-7-6-8-10-16/h6-10,13,15,17H,3,11-12H2,1-2,4-5H3/t15-,17+/m1/s1
InChIKeyMGBHOFHJBGHNNQ-WBVHZDCISA-N
MW322.45 g/mol
LogP5.40
Rot. Bonds3

About 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

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 (PubChem CID 10567883) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]prop-2-en-1-one
PubChem CID10567883
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-methyl-1-[(4R,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)n1nc2c(c1-c1ccccc1)[C@H](C)CC[C@H]2C(C)C
InChIInChI=1S/C21H26N2O/c1-13(2)17-12-11-15(5)18-19(17)22-23(21(24)14(3)4)20(18)16-9-7-6-8-10-16/h6-10,13,15,17H,3,11-12H2,1-2,4-5H3/t15-,17+/m1/s1
InChIKeyMGBHOFHJBGHNNQ-WBVHZDCISA-N
XLogP5.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.40
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)n1nc2c(c1-c1ccccc1)[C@H](C)CC[C@H]2C(C)C.
What is the InChIKey of 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?
The InChIKey is MGBHOFHJBGHNNQ-WBVHZDCISA-N. The full InChI is InChI=1S/C21H26N2O/c1-13(2)17-12-11-15(5)18-19(17)22-23(21(24)14(3)4)20(18)16-9-7-6-8-10-16/h6-10,13,15,17H,3,11-12H2,1-2,4-5H3/t15-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 322.45 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10567883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).