N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide

C24H32F3N3O2 — CID 71189182

IUPACN-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOCC(CC(F)(F)F)C1=NN(C(=O)NC2(C)C3CCC2(C)CC3)CC1c1ccccc1
InChIInChI=1S/C24H32F3N3O2/c1-22-11-9-18(10-12-22)23(22,2)28-21(31)30-14-19(16-7-5-4-6-8-16)20(29-30)17(15-32-3)13-24(25,26)27/h4-8,17-19H,9-15H2,1-3H3,(H,28,31)
InChIKeyGVVGCZQYTXWJQR-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.34
Rot. Bonds6

About N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide

N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 71189182) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID71189182
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC NameN-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOCC(CC(F)(F)F)C1=NN(C(=O)NC2(C)C3CCC2(C)CC3)CC1c1ccccc1
InChIInChI=1S/C24H32F3N3O2/c1-22-11-9-18(10-12-22)23(22,2)28-21(31)30-14-19(16-7-5-4-6-8-16)20(29-30)17(15-32-3)13-24(25,26)27/h4-8,17-19H,9-15H2,1-3H3,(H,28,31)
InChIKeyGVVGCZQYTXWJQR-UHFFFAOYSA-N
XLogP5.34
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide with MolForge

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Related Compounds

N-[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]-4-phenyl-5-(2,2,3,3-tetramethylcyclopropyl)-3,4-dihydropyrazole-2-carboxamide
CID 71189181
N-[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 71189214
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-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
5,5-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-[(2R)-2-methyl-2-propan-2-ylcyclohexyl]-4-phenyl-5-(1-phenylcyclopropyl)-3,4-dihydropyrazole-2-carboxamide
CID 71184810
(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
5-[4-(difluoromethoxy)phenyl]-N,4-diphenyl-3,4-dihydropyrazole-2-carboxamide
CID 13191329
2-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120984914
2-acetamido-N-[1-(1-benzoylpyrrolidin-3-yl)cyclopropyl]-3-methoxypropanamide
CID 167988599
(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
CID 138022708

Frequently Asked Questions

What is the IUPAC name of N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide (CID 71189182) is N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide is COCC(CC(F)(F)F)C1=NN(C(=O)NC2(C)C3CCC2(C)CC3)CC1c1ccccc1.
What is the InChIKey of N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is GVVGCZQYTXWJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-22-11-9-18(10-12-22)23(22,2)28-21(31)30-14-19(16-7-5-4-6-8-16)20(29-30)17(15-32-3)13-24(25,26)27/h4-8,17-19H,9-15H2,1-3H3,(H,28,31).
What are the key properties of N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide?
N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-dimethyl-7-bicyclo[2.2.1]heptanyl)-4-phenyl-5-(4,4,4-trifluoro-1-methoxybutan-2-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 71189182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).