2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

C27H35N5O2 — CID 42740989

IUPAC2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCCCCNC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35N5O2/c1-5-6-17-28-26(34)31(19-21-13-9-7-10-14-21)20-25(33)29-24-18-23(27(2,3)4)30-32(24)22-15-11-8-12-16-22/h7-16,18H,5-6,17,19-20H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyTXYBNDMIFMFAIG-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.12
Rot. Bonds9

About 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (PubChem CID 42740989) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
PubChem CID42740989
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCCCCNC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35N5O2/c1-5-6-17-28-26(34)31(19-21-13-9-7-10-14-21)20-25(33)29-24-18-23(27(2,3)4)30-32(24)22-15-11-8-12-16-22/h7-16,18H,5-6,17,19-20H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyTXYBNDMIFMFAIG-UHFFFAOYSA-N
XLogP5.12
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(ethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740988
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]hexanamide
CID 4665313
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]propanamide
CID 1060840
2-[benzylcarbamoyl(propyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 1052711
2-[benzyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740945
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
CID 4216357
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4012639
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-methoxybenzamide
CID 42740944
2-[benzyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4024541

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (CID 42740989) is 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is CCCCNC(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The InChIKey is TXYBNDMIFMFAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-5-6-17-28-26(34)31(19-21-13-9-7-10-14-21)20-25(33)29-24-18-23(27(2,3)4)30-32(24)22-15-11-8-12-16-22/h7-16,18H,5-6,17,19-20H2,1-4H3,(H,28,34)(H,29,33).
What are the key properties of 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(butylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 42740989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).