5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide

C24H34ClN3O — CID 24863862

IUPAC5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCC1=NN(C(=O)N[C@@H]2CC3CC([C@H]2C)C3(C)C)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H34ClN3O/c1-5-6-7-21-19(16-8-10-18(25)11-9-16)14-28(27-21)23(29)26-22-13-17-12-20(15(22)2)24(17,3)4/h8-11,15,17,19-20,22H,5-7,12-14H2,1-4H3,(H,26,29)/t15-,17?,19?,20?,22-/m1/s1
InChIKeyAKVFXTMNCQNSHC-IBEOWDHJSA-N
MW416.01 g/mol
LogP6.07
Rot. Bonds5

About 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide

5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 24863862) has the molecular formula C24H34ClN3O and a molecular weight of 416.01 g/mol. Its IUPAC name is 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID24863862
Molecular FormulaC24H34ClN3O
Molecular Weight416.01 g/mol
Exact Mass415.24
IUPAC Name5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCCC1=NN(C(=O)N[C@@H]2CC3CC([C@H]2C)C3(C)C)CC1c1ccc(Cl)cc1
InChIInChI=1S/C24H34ClN3O/c1-5-6-7-21-19(16-8-10-18(25)11-9-16)14-28(27-21)23(29)26-22-13-17-12-20(15(22)2)24(17,3)4/h8-11,15,17,19-20,22H,5-7,12-14H2,1-4H3,(H,26,29)/t15-,17?,19?,20?,22-/m1/s1
InChIKeyAKVFXTMNCQNSHC-IBEOWDHJSA-N
XLogP6.07
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.01
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 24863874
5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride
CID 58899460
N-(2,2-diphenylpropyl)-5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 24863614
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
5-butyl-4-(2-fluorophenyl)-N-(2-methyl-1-phenylpropan-2-yl)-3,4-dihydropyrazole-2-carboxamide
CID 24863782
(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 142577384
(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 155105315
N-[(4-chlorophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108899201
(4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
CID 133125563
(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine
CID 141314175
2-(2-aminophenyl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-1,3-oxazole-4-carboxamide
CID 3809103
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoylamino]pyridazin-1-yl]acetic acid
CID 59574800

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 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) is 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide is CCCCC1=NN(C(=O)N[C@@H]2CC3CC([C@H]2C)C3(C)C)CC1c1ccc(Cl)cc1.
What is the InChIKey of 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is AKVFXTMNCQNSHC-IBEOWDHJSA-N. The full InChI is InChI=1S/C24H34ClN3O/c1-5-6-7-21-19(16-8-10-18(25)11-9-16)14-28(27-21)23(29)26-22-13-17-12-20(15(22)2)24(17,3)4/h8-11,15,17,19-20,22H,5-7,12-14H2,1-4H3,(H,26,29)/t15-,17?,19?,20?,22-/m1/s1.
What are the key properties of 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide?
5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 416.01 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-chlorophenyl)-N-[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 24863862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).