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

C28H37N5O3 — CID 4233561

IUPACN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H37N5O3/c1-20-8-12-22(13-9-20)29-27(35)32(16-7-17-36-6)19-26(34)30-25-18-24(28(3,4)5)31-33(25)23-14-10-21(2)11-15-23/h8-15,18H,7,16-17,19H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyXUIAZSHRBBPOEN-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.30
Rot. Bonds9

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

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide (PubChem CID 4233561) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide
PubChem CID4233561
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H37N5O3/c1-20-8-12-22(13-9-20)29-27(35)32(16-7-17-36-6)19-26(34)30-25-18-24(28(3,4)5)31-33(25)23-14-10-21(2)11-15-23/h8-15,18H,7,16-17,19H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyXUIAZSHRBBPOEN-UHFFFAOYSA-N
XLogP5.30
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.30
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-[acetyl(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 42735042
2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4233725
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734900
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4667254
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(3-methoxyphenyl)carbamoyl]amino]acetamide
CID 42734903
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[dimethylcarbamoyl(2-methoxyethyl)amino]acetamide
CID 42734793
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3990246
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3346303
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 42734902
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4660155

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide (CID 4233561) is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide?
The InChIKey is XUIAZSHRBBPOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-20-8-12-22(13-9-20)29-27(35)32(16-7-17-36-6)19-26(34)30-25-18-24(28(3,4)5)31-33(25)23-14-10-21(2)11-15-23/h8-15,18H,7,16-17,19H2,1-6H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide has a molecular weight of 491.64 g/mol, XLogP of 5.30, 9 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-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 4233561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).