(E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one

C30H30N2O — CID 11842336

IUPAC(E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCC1CCC(C(C)C)c2c1c(-c1cccc3ccccc13)nn2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H30N2O/c1-20(2)24-18-16-21(3)28-29(26-15-9-13-23-12-7-8-14-25(23)26)31-32(30(24)28)27(33)19-17-22-10-5-4-6-11-22/h4-15,17,19-21,24H,16,18H2,1-3H3/b19-17+
InChIKeyHDZWLZAXCRWLFQ-HTXNQAPBSA-N
MW434.58 g/mol
LogP7.69
Rot. Bonds4

About (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 11842336) has the molecular formula C30H30N2O and a molecular weight of 434.58 g/mol. Its IUPAC name is (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID11842336
Molecular FormulaC30H30N2O
Molecular Weight434.58 g/mol
Exact Mass434.24
IUPAC Name(E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCC1CCC(C(C)C)c2c1c(-c1cccc3ccccc13)nn2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H30N2O/c1-20(2)24-18-16-21(3)28-29(26-15-9-13-23-12-7-8-14-25(23)26)31-32(30(24)28)27(33)19-17-22-10-5-4-6-11-22/h4-15,17,19-21,24H,16,18H2,1-3H3/b19-17+
InChIKeyHDZWLZAXCRWLFQ-HTXNQAPBSA-N
XLogP7.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 57.69
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 (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one (CID 11842336) is (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one is CC1CCC(C(C)C)c2c1c(-c1cccc3ccccc13)nn2C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is HDZWLZAXCRWLFQ-HTXNQAPBSA-N. The full InChI is InChI=1S/C30H30N2O/c1-20(2)24-18-16-21(3)28-29(26-15-9-13-23-12-7-8-14-25(23)26)31-32(30(24)28)27(33)19-17-22-10-5-4-6-11-22/h4-15,17,19-21,24H,16,18H2,1-3H3/b19-17+.
What are the key properties of (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 434.58 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-3-naphthalen-1-yl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 11842336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).