N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide

C22H32N4O — CID 146429442

IUPACN-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide
SMILESCCc1ccc(C(C)(CC)NC(=O)c2cnn3c2NCCCC3(C)C)cc1
InChIInChI=1S/C22H32N4O/c1-6-16-9-11-17(12-10-16)22(5,7-2)25-20(27)18-15-24-26-19(18)23-14-8-13-21(26,3)4/h9-12,15,23H,6-8,13-14H2,1-5H3,(H,25,27)
InChIKeyLJCGKLDZNZQBMC-UHFFFAOYSA-N
MW368.53 g/mol
LogP4.44
Rot. Bonds5

About N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide

N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide (PubChem CID 146429442) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide
PubChem CID146429442
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC NameN-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide
SMILESCCc1ccc(C(C)(CC)NC(=O)c2cnn3c2NCCCC3(C)C)cc1
InChIInChI=1S/C22H32N4O/c1-6-16-9-11-17(12-10-16)22(5,7-2)25-20(27)18-15-24-26-19(18)23-14-8-13-21(26,3)4/h9-12,15,23H,6-8,13-14H2,1-5H3,(H,25,27)
InChIKeyLJCGKLDZNZQBMC-UHFFFAOYSA-N
XLogP4.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
N-(1-ethyl-1-(4-methylphenyl)propyl)-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide
CID 135464340
6-[(3s,4s)-1-Benzyl-4-Methylpyrrolidin-3-Yl]-1-(1-Methylethyl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566501
4-Hydroxy-N-(1-methyl-1-phenylethyl)-2-(1H-pyrazol-1-yl)pyrimidine-5-carboxamide
CID 44230798
7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-[3-(2-fluorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030746
N-(1-Adamantyl)-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]-pyrimidine-3-carboxamide
CID 136032587
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342
N-{1-Isopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059343
N-{Dicyclohexyl[4-(trifluoromethyl)phenyl]methyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059345

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
The IUPAC name of N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide (CID 146429442) is N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide is CCc1ccc(C(C)(CC)NC(=O)c2cnn3c2NCCCC3(C)C)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
The InChIKey is LJCGKLDZNZQBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-6-16-9-11-17(12-10-16)22(5,7-2)25-20(27)18-15-24-26-19(18)23-14-8-13-21(26,3)4/h9-12,15,23H,6-8,13-14H2,1-5H3,(H,25,27).
What are the key properties of N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide?
N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide has a molecular weight of 368.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)butan-2-yl]-8,8-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a][1,3]diazepine-3-carboxamide is sourced from PubChem (CID 146429442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).