N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide

C20H25N3O — CID 45247840

IUPACN-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
SMILESC=CCCC(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1
InChIInChI=1S/C20H25N3O/c1-4-5-9-20(24)22-18-7-6-8-19-17(18)13-21-23(19)16-11-14(2)10-15(3)12-16/h4,10-13,18H,1,5-9H2,2-3H3,(H,22,24)
InChIKeyVTNOQBVPEFJIRX-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.95
Rot. Bonds5

About N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide

N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide (PubChem CID 45247840) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
PubChem CID45247840
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC NameN-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
SMILESC=CCCC(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1
InChIInChI=1S/C20H25N3O/c1-4-5-9-20(24)22-18-7-6-8-19-17(18)13-21-23(19)16-11-14(2)10-15(3)12-16/h4,10-13,18H,1,5-9H2,2-3H3,(H,22,24)
InChIKeyVTNOQBVPEFJIRX-UHFFFAOYSA-N
XLogP3.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxyacetamide
CID 97145523
N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridin-3-ylacetamide
CID 45206380
N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 45234636
2-(2,5-dimethoxyphenyl)-N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 42193500
N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiadiazole-4-carboxamide
CID 24794037
N-[(4R)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 77068373
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]butanamide
CID 42359157
N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
CID 42243752
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
CID 42243753
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
CID 45211075
N-[(4S)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methoxyhexanamide
CID 97132643
(E)-N-[(4S)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-pyridin-2-ylprop-2-enamide
CID 29023361

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
The IUPAC name of N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide (CID 45247840) is N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide is C=CCCC(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
The InChIKey is VTNOQBVPEFJIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-4-5-9-20(24)22-18-7-6-8-19-17(18)13-21-23(19)16-11-14(2)10-15(3)12-16/h4,10-13,18H,1,5-9H2,2-3H3,(H,22,24).
What are the key properties of N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide has a molecular weight of 323.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide is sourced from PubChem (CID 45247840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).