1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C25H36N2O — CID 123417357

IUPAC1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCCN1N=C(C(=O)C[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIInChI=1S/C25H36N2O/c1-5-6-14-27-22(18-10-8-7-9-11-18)17-21(26-27)23(28)16-20-15-19-12-13-25(20,4)24(19,2)3/h7-11,19-20,22H,5-6,12-17H2,1-4H3/t19-,20-,22?,25+/m1/s1
InChIKeyQLTOOZNNBZDBPE-CNAYRYARSA-N
MW380.58 g/mol
LogP6.01
Rot. Bonds7

About 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 123417357) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID123417357
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCCN1N=C(C(=O)C[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIInChI=1S/C25H36N2O/c1-5-6-14-27-22(18-10-8-7-9-11-18)17-21(26-27)23(28)16-20-15-19-12-13-25(20,4)24(19,2)3/h7-11,19-20,22H,5-6,12-17H2,1-4H3/t19-,20-,22?,25+/m1/s1
InChIKeyQLTOOZNNBZDBPE-CNAYRYARSA-N
XLogP6.01
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone with MolForge

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Related Compounds

1-pentyl-5-phenyl-N-((1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide
CID 25206705
(1R,2S,4R,5S,9S,12S,13S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
CID 171345997
(1R,2S,4R,5S,9S,12S,13S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
CID 171356866
1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 58330439
3-(4-Fluorophenyl)-3-methyl-1-(2-pentyl-3-phenyl-3,4-dihydropyrazol-5-yl)butan-1-one
CID 58330445
2-(1-Adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone
CID 58330446
1-[3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 58330447
1-[2-propyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 58330449
1-[3-(2-Fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-phenylbutan-1-one
CID 58330454
3-(4-Fluorophenyl)-1-[3-(3-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one
CID 58330456
3-(4-Fluorophenyl)-1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-3-methylbutan-1-one
CID 58330462
2-Cyclopentyl-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone
CID 58330463

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 123417357) is 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CCCCN1N=C(C(=O)C[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1.
What is the InChIKey of 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is QLTOOZNNBZDBPE-CNAYRYARSA-N. The full InChI is InChI=1S/C25H36N2O/c1-5-6-14-27-22(18-10-8-7-9-11-18)17-21(26-27)23(28)16-20-15-19-12-13-25(20,4)24(19,2)3/h7-11,19-20,22H,5-6,12-17H2,1-4H3/t19-,20-,22?,25+/m1/s1.
What are the key properties of 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 380.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 123417357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).