2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide

C25H39N5O2 — CID 3514436

IUPAC2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C25H39N5O2/c1-17(2)15-29(23(32)27-25(7,8)9)16-22(31)26-21-14-20(24(4,5)6)28-30(21)19-13-11-10-12-18(19)3/h10-14,17H,15-16H2,1-9H3,(H,26,31)(H,27,32)
InChIKeyJZCNSPKIKKFURM-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.88
Rot. Bonds6

About 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide

2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 3514436) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
PubChem CID3514436
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C25H39N5O2/c1-17(2)15-29(23(32)27-25(7,8)9)16-22(31)26-21-14-20(24(4,5)6)28-30(21)19-13-11-10-12-18(19)3/h10-14,17H,15-16H2,1-9H3,(H,26,31)(H,27,32)
InChIKeyJZCNSPKIKKFURM-UHFFFAOYSA-N
XLogP4.88
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4266555
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 1062328
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056521
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3583996
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3550476
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 3512177
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3621664
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4567186

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide (CID 3514436) is 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is JZCNSPKIKKFURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-17(2)15-29(23(32)27-25(7,8)9)16-22(31)26-21-14-20(24(4,5)6)28-30(21)19-13-11-10-12-18(19)3/h10-14,17H,15-16H2,1-9H3,(H,26,31)(H,27,32).
What are the key properties of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide?
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 441.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3514436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).