(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide

C22H29N3O — CID 42595969

IUPAC(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide
SMILESCc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)/C=C/C(C)C)cc1
InChIInChI=1S/C22H29N3O/c1-15(2)6-11-21(26)24-19-12-22(4,5)13-20-18(19)14-23-25(20)17-9-7-16(3)8-10-17/h6-11,14-15,19H,12-13H2,1-5H3,(H,24,26)/b11-6+/t19-/m1/s1
InChIKeySGTVXCKJXUVBOX-SSGOSMAHSA-N
MW351.49 g/mol
LogP4.52
Rot. Bonds4

About (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide

(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide (PubChem CID 42595969) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide
PubChem CID42595969
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide
SMILESCc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)/C=C/C(C)C)cc1
InChIInChI=1S/C22H29N3O/c1-15(2)6-11-21(26)24-19-12-22(4,5)13-20-18(19)14-23-25(20)17-9-7-16(3)8-10-17/h6-11,14-15,19H,12-13H2,1-5H3,(H,24,26)/b11-6+/t19-/m1/s1
InChIKeySGTVXCKJXUVBOX-SSGOSMAHSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 97138121
1-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 72900997
(E)-N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 42513151
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
CID 72935886
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
CID 102454416
4-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 42160279
N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 42216860
N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 42287055
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 24794171
N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(methoxymethyl)furan-2-carboxamide
CID 42382856
2-(4-acetylphenoxy)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 42454747
2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 25460962

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide?
The IUPAC name of (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide (CID 42595969) is (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide is Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)/C=C/C(C)C)cc1.
What is the InChIKey of (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide?
The InChIKey is SGTVXCKJXUVBOX-SSGOSMAHSA-N. The full InChI is InChI=1S/C22H29N3O/c1-15(2)6-11-21(26)24-19-12-22(4,5)13-20-18(19)14-23-25(20)17-9-7-16(3)8-10-17/h6-11,14-15,19H,12-13H2,1-5H3,(H,24,26)/b11-6+/t19-/m1/s1.
What are the key properties of (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide?
(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide has a molecular weight of 351.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 42595969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).