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

C27H34ClN5O3 — CID 42735964

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H34ClN5O3/c1-19-10-6-7-13-22(19)33-24(17-23(31-33)27(2,3)4)30-25(34)18-32(14-9-15-36-5)26(35)29-21-12-8-11-20(28)16-21/h6-8,10-13,16-17H,9,14-15,18H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyNGXNNXLPQQMTBC-UHFFFAOYSA-N
MW512.05 g/mol
LogP5.64
Rot. Bonds9

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

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 42735964) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
PubChem CID42735964
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H34ClN5O3/c1-19-10-6-7-13-22(19)33-24(17-23(31-33)27(2,3)4)30-25(34)18-32(14-9-15-36-5)26(35)29-21-12-8-11-20(28)16-21/h6-8,10-13,16-17H,9,14-15,18H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyNGXNNXLPQQMTBC-UHFFFAOYSA-N
XLogP5.64
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.64
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

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3990246
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-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 5106390
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-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5107845
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3539264
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl(phenylcarbamoyl)amino]acetamide
CID 5218246
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3984227
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4268503
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735984
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 42735964) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is NGXNNXLPQQMTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-19-10-6-7-13-22(19)33-24(17-23(31-33)27(2,3)4)30-25(34)18-32(14-9-15-36-5)26(35)29-21-12-8-11-20(28)16-21/h6-8,10-13,16-17H,9,14-15,18H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 512.05 g/mol, XLogP of 5.64, 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-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 42735964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).