N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide

C29H39N5O3 — CID 4008726

IUPACN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C29H39N5O3/c1-7-8-9-17-33(28(36)30-22-12-10-11-21(2)18-22)20-27(35)31-26-19-25(29(3,4)5)32-34(26)23-13-15-24(37-6)16-14-23/h10-16,18-19H,7-9,17,20H2,1-6H3,(H,30,36)(H,31,35)
InChIKeyGRUMWROCXGPJIS-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.15
Rot. Bonds10

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide (PubChem CID 4008726) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
PubChem CID4008726
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C29H39N5O3/c1-7-8-9-17-33(28(36)30-22-12-10-11-21(2)18-22)20-27(35)31-26-19-25(29(3,4)5)32-34(26)23-13-15-24(37-6)16-14-23/h10-16,18-19H,7-9,17,20H2,1-6H3,(H,30,36)(H,31,35)
InChIKeyGRUMWROCXGPJIS-UHFFFAOYSA-N
XLogP6.15
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3943459
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 3872854
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]acetamide
CID 3458566
2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3948788
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
CID 5137581
2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 4207257
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide
CID 3585122
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(3-methoxyphenyl)carbamoyl]amino]acetamide
CID 42734903
2-[butyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3925732
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide
CID 1052648

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide (CID 4008726) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide?
The InChIKey is GRUMWROCXGPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-7-8-9-17-33(28(36)30-22-12-10-11-21(2)18-22)20-27(35)31-26-19-25(29(3,4)5)32-34(26)23-13-15-24(37-6)16-14-23/h10-16,18-19H,7-9,17,20H2,1-6H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide?
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide has a molecular weight of 505.66 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide is sourced from PubChem (CID 4008726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).