5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide

C50H74N6O2 — CID 157413579

IUPAC5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1.CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIInChI=1S/2C25H37N3O/c2*1-5-6-8-13-21-20(18-11-9-7-10-12-18)17-28(27-21)23(29)26-22-16-19-14-15-25(22,4)24(19,2)3/h2*7,9-12,19-20,22H,5-6,8,13-17H2,1-4H3,(H,26,29)/t2*19-,20?,22+,25+/m11/s1
InChIKeyBOOQKPOHAJBSCI-GULNUSLHSA-N
MW791.18 g/mol
LogP11.89
Rot. Bonds12

About 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide

5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 157413579) has the molecular formula C50H74N6O2 and a molecular weight of 791.18 g/mol. Its IUPAC name is 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID157413579
Molecular FormulaC50H74N6O2
Molecular Weight791.18 g/mol
Exact Mass790.59
IUPAC Name5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1.CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIInChI=1S/2C25H37N3O/c2*1-5-6-8-13-21-20(18-11-9-7-10-12-18)17-28(27-21)23(29)26-22-16-19-14-15-25(22,4)24(19,2)3/h2*7,9-12,19-20,22H,5-6,8,13-17H2,1-4H3,(H,26,29)/t2*19-,20?,22+,25+/m11/s1
InChIKeyBOOQKPOHAJBSCI-GULNUSLHSA-N
XLogP11.89
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.18
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide with MolForge

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Related Compounds

4-phenyl-5-(4,4,4-trifluorobutyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3,4-dihydropyrazole-2-carboxamide
CID 67068924
5-butyl-4-pyridin-3-yl-N-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
CID 24863951
5-butyl-4-pyridin-3-yl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
CID 58899503
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-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
CID 67068884
5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride
CID 58899460
5-pentyl-4-phenyl-N-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
CID 24863230
N-(2,2-diphenylpropyl)-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 24863614
5,5-dimethyl-4-phenyl-3-(3,3,3-trifluoropropyl)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4H-pyrazole-1-carboxamide
CID 59864963
N-(1-naphthalen-1-ylethyl)-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 58899482
5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
CID 24863862
1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98311818

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 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) is 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide is CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1.CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1.
What is the InChIKey of 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is BOOQKPOHAJBSCI-GULNUSLHSA-N. The full InChI is InChI=1S/2C25H37N3O/c2*1-5-6-8-13-21-20(18-11-9-7-10-12-18)17-28(27-21)23(29)26-22-16-19-14-15-25(22,4)24(19,2)3/h2*7,9-12,19-20,22H,5-6,8,13-17H2,1-4H3,(H,26,29)/t2*19-,20?,22+,25+/m11/s1.
What are the key properties of 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 791.18 g/mol, XLogP of 11.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-4-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 157413579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).