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

C30H40N4O4 — CID 1060824

IUPACN-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2C)CC(C)C)c1
InChIInChI=1S/C30H40N4O4/c1-19(2)17-33(29(36)22-13-23(37-8)15-24(14-22)38-9)18-28(35)31-27-16-26(30(5,6)7)32-34(27)25-12-10-11-20(3)21(25)4/h10-16,19H,17-18H2,1-9H3,(H,31,35)
InChIKeyCLMNCOMBWOVVIM-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.54
Rot. Bonds9

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

N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 1060824) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
PubChem CID1060824
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC NameN-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2C)CC(C)C)c1
InChIInChI=1S/C30H40N4O4/c1-19(2)17-33(29(36)22-13-23(37-8)15-24(14-22)38-9)18-28(35)31-27-16-26(30(5,6)7)32-34(27)25-12-10-11-20(3)21(25)4/h10-16,19H,17-18H2,1-9H3,(H,31,35)
InChIKeyCLMNCOMBWOVVIM-UHFFFAOYSA-N
XLogP5.54
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42740865
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3409339
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-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 42733407
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
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-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42740974
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 1062269
(2R)-N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylpropanamide
CID 1060811
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[dimethylcarbamoyl(propyl)amino]acetamide
CID 1062337

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide (CID 1060824) is N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide is COc1cc(OC)cc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2C)CC(C)C)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
The InChIKey is CLMNCOMBWOVVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-19(2)17-33(29(36)22-13-23(37-8)15-24(14-22)38-9)18-28(35)31-27-16-26(30(5,6)7)32-34(27)25-12-10-11-20(3)21(25)4/h10-16,19H,17-18H2,1-9H3,(H,31,35).
What are the key properties of N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide?
N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 520.67 g/mol, XLogP of 5.54, 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-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 1060824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).