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

C28H35Cl2N5O2 — CID 4024173

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCC(C)C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2N5O2/c1-18(2)13-14-34(27(37)31-22-12-11-20(29)15-21(22)30)17-26(36)32-25-16-24(28(4,5)6)33-35(25)23-10-8-7-9-19(23)3/h7-12,15-16,18H,13-14,17H2,1-6H3,(H,31,37)(H,32,36)
InChIKeyRYBMFOIVCGYWKO-UHFFFAOYSA-N
MW544.53 g/mol
LogP7.30
Rot. Bonds8

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

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide (PubChem CID 4024173) has the molecular formula C28H35Cl2N5O2 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
PubChem CID4024173
Molecular FormulaC28H35Cl2N5O2
Molecular Weight544.53 g/mol
Exact Mass543.22
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCC(C)C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2N5O2/c1-18(2)13-14-34(27(37)31-22-12-11-20(29)15-21(22)30)17-26(36)32-25-16-24(28(4,5)6)33-35(25)23-10-8-7-9-19(23)3/h7-12,15-16,18H,13-14,17H2,1-6H3,(H,31,37)(H,32,36)
InChIKeyRYBMFOIVCGYWKO-UHFFFAOYSA-N
XLogP7.30
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 3574725
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-(3-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 42735998
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4266555
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3539264
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3550476
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 1056603
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42735948
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 4008723
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 3263821

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide (CID 4024173) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCC(C)C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?
The InChIKey is RYBMFOIVCGYWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O2/c1-18(2)13-14-34(27(37)31-22-12-11-20(29)15-21(22)30)17-26(36)32-25-16-24(28(4,5)6)33-35(25)23-10-8-7-9-19(23)3/h7-12,15-16,18H,13-14,17H2,1-6H3,(H,31,37)(H,32,36).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide has a molecular weight of 544.53 g/mol, XLogP of 7.30, 8 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-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide is sourced from PubChem (CID 4024173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).