N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide

C27H33Cl2N5O2 — CID 4266555

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H33Cl2N5O2/c1-17(2)15-33(26(36)31-25-19(28)11-9-12-20(25)29)16-24(35)30-23-14-22(27(4,5)6)32-34(23)21-13-8-7-10-18(21)3/h7-14,17H,15-16H2,1-6H3,(H,30,35)(H,31,36)
InChIKeyPHIQYRZALBWTNQ-UHFFFAOYSA-N
MW530.50 g/mol
LogP6.91
Rot. Bonds7

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide (PubChem CID 4266555) has the molecular formula C27H33Cl2N5O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
PubChem CID4266555
Molecular FormulaC27H33Cl2N5O2
Molecular Weight530.50 g/mol
Exact Mass529.20
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C27H33Cl2N5O2/c1-17(2)15-33(26(36)31-25-19(28)11-9-12-20(25)29)16-24(35)30-23-14-22(27(4,5)6)32-34(23)21-13-8-7-10-18(21)3/h7-14,17H,15-16H2,1-6H3,(H,30,35)(H,31,36)
InChIKeyPHIQYRZALBWTNQ-UHFFFAOYSA-N
XLogP6.91
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 1062328
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42734073
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 4008723
2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3682849
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3409339
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4567186
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4024173
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-phenylethyl)amino]acetamide
CID 5189598

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide (CID 4266555) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The InChIKey is PHIQYRZALBWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O2/c1-17(2)15-33(26(36)31-25-19(28)11-9-12-20(25)29)16-24(35)30-23-14-22(27(4,5)6)32-34(23)21-13-8-7-10-18(21)3/h7-14,17H,15-16H2,1-6H3,(H,30,35)(H,31,36).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide has a molecular weight of 530.50 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 4266555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).