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

C27H31ClN6O3 — CID 42735984

IUPACN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C27H31ClN6O3/c1-27(2,3)23-16-24(34(32-23)22-9-6-5-8-21(22)28)31-25(35)18-33(14-7-15-37-4)26(36)30-20-12-10-19(17-29)11-13-20/h5-6,8-13,16H,7,14-15,18H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyGZQDAJAPBYWTDH-UHFFFAOYSA-N
MW523.04 g/mol
LogP5.20
Rot. Bonds9

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

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (PubChem CID 42735984) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
PubChem CID42735984
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC NameN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C27H31ClN6O3/c1-27(2,3)23-16-24(34(32-23)22-9-6-5-8-21(22)28)31-25(35)18-33(14-7-15-37-4)26(36)30-20-12-10-19(17-29)11-13-20/h5-6,8-13,16H,7,14-15,18H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyGZQDAJAPBYWTDH-UHFFFAOYSA-N
XLogP5.20
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42735942
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5107845
2-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 3594313
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-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735964
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 3997391
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 4233561
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 42736044
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4660155
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 5032553
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-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide (CID 42735984) is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
The InChIKey is GZQDAJAPBYWTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-27(2,3)23-16-24(34(32-23)22-9-6-5-8-21(22)28)31-25(35)18-33(14-7-15-37-4)26(36)30-20-12-10-19(17-29)11-13-20/h5-6,8-13,16H,7,14-15,18H2,1-4H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide?
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide has a molecular weight of 523.04 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide is sourced from PubChem (CID 42735984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).