3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal

C23H36N2O — CID 87257337

IUPAC3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal
SMILESCCCCCC1=NN(C(C=O)C(C)CC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C23H36N2O/c1-6-7-9-14-21-20(19-12-10-8-11-13-19)16-25(24-21)22(17-26)18(2)15-23(3,4)5/h8,10-13,17-18,20,22H,6-7,9,14-16H2,1-5H3
InChIKeyOVXHSTJDTMWYPX-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.66
Rot. Bonds9

About 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal

3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal (PubChem CID 87257337) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal
PubChem CID87257337
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal
SMILESCCCCCC1=NN(C(C=O)C(C)CC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C23H36N2O/c1-6-7-9-14-21-20(19-12-10-8-11-13-19)16-25(24-21)22(17-26)18(2)15-23(3,4)5/h8,10-13,17-18,20,22H,6-7,9,14-16H2,1-5H3
InChIKeyOVXHSTJDTMWYPX-UHFFFAOYSA-N
XLogP5.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-diphenylpropyl)-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 24863614
5-pentyl-4-phenyl-N-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
CID 24863230
5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride
CID 58899460
N-(1-naphthalen-1-ylethyl)-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 58899482
(3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 24862714
N-[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 71189214
5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
CID 157413579
5-pentyl-4-phenyl-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
CID 67068884
5-butyl-4-(3-fluorophenyl)-N-(2-phenylpropan-2-yl)-3,4-dihydropyrazole-2-carboxamide
CID 24862710
1-butyl-4-phenylpyrrolidine-2,3-dione
CID 57099004
2-(1-phenylethyl)heptanal
CID 101475787
1,2-dibutyl-4-hexyl-6-phenylcyclohexa-1,3-diene
CID 54675218

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal?
The IUPAC name of 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal (CID 87257337) is 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal.
What is the SMILES notation for 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal?
The canonical SMILES for 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal is CCCCCC1=NN(C(C=O)C(C)CC(C)(C)C)CC1c1ccccc1.
What is the InChIKey of 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal?
The InChIKey is OVXHSTJDTMWYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O/c1-6-7-9-14-21-20(19-12-10-8-11-13-19)16-25(24-21)22(17-26)18(2)15-23(3,4)5/h8,10-13,17-18,20,22H,6-7,9,14-16H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal?
3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal has a molecular weight of 356.55 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal is sourced from PubChem (CID 87257337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).