N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide

C28H35ClN4O4 — CID 1062269

IUPACN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2Cl)CC(C)C)c(OC)c1
InChIInChI=1S/C28H35ClN4O4/c1-18(2)16-32(27(35)20-13-12-19(36-6)14-23(20)37-7)17-26(34)30-25-15-24(28(3,4)5)31-33(25)22-11-9-8-10-21(22)29/h8-15,18H,16-17H2,1-7H3,(H,30,34)
InChIKeyFNHQQFLXPVWXCE-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.58
Rot. Bonds9

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 1062269) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
PubChem CID1062269
Molecular FormulaC28H35ClN4O4
Molecular Weight527.07 g/mol
Exact Mass526.23
IUPAC NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2Cl)CC(C)C)c(OC)c1
InChIInChI=1S/C28H35ClN4O4/c1-18(2)16-32(27(35)20-13-12-19(36-6)14-23(20)37-7)17-26(34)30-25-15-24(28(3,4)5)31-33(25)22-11-9-8-10-21(22)29/h8-15,18H,16-17H2,1-7H3,(H,30,34)
InChIKeyFNHQQFLXPVWXCE-UHFFFAOYSA-N
XLogP5.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
CID 5218464
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 1056426
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3409339
4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4652701
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42732332
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4667948
N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 1060824
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3-methylbutanamide
CID 42732139
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42734073
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4266555
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propylpropanamide
CID 3536089

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide (CID 1062269) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide is COc1ccc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2Cl)CC(C)C)c(OC)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
The InChIKey is FNHQQFLXPVWXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-18(2)16-32(27(35)20-13-12-19(36-6)14-23(20)37-7)17-26(34)30-25-15-24(28(3,4)5)31-33(25)22-11-9-8-10-21(22)29/h8-15,18H,16-17H2,1-7H3,(H,30,34).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide?
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 527.07 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 1062269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).