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

C27H33ClN4O5 — CID 5218464

IUPACN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C27H33ClN4O5/c1-27(2,3)23-16-24(32(30-23)21-10-8-7-9-20(21)28)29-25(33)17-31(13-14-35-4)26(34)19-12-11-18(36-5)15-22(19)37-6/h7-12,15-16H,13-14,17H2,1-6H3,(H,29,33)
InChIKeyCURKRGHBMRTVRD-UHFFFAOYSA-N
MW529.04 g/mol
LogP4.57
Rot. Bonds10

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

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide (PubChem CID 5218464) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 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-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
PubChem CID5218464
Molecular FormulaC27H33ClN4O5
Molecular Weight529.04 g/mol
Exact Mass528.21
IUPAC NameN-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C27H33ClN4O5/c1-27(2,3)23-16-24(32(30-23)21-10-8-7-9-20(21)28)29-25(33)17-31(13-14-35-4)26(34)19-12-11-18(36-5)15-22(19)37-6/h7-12,15-16H,13-14,17H2,1-6H3,(H,29,33)
InChIKeyCURKRGHBMRTVRD-UHFFFAOYSA-N
XLogP4.57
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylpropyl)benzamide
CID 1062269
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42732332
(E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 42735803
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3312662
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-(2-chlorophenyl)pyrazol-5-yl]-2-[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 3512276
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 42736044
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 1056426
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5107845
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3931318
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3409339

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-methoxyethyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide (CID 5218464) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)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-methoxyethyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc(OC)cc1OC.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide?
The InChIKey is CURKRGHBMRTVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5/c1-27(2,3)23-16-24(32(30-23)21-10-8-7-9-20(21)28)29-25(33)17-31(13-14-35-4)26(34)19-12-11-18(36-5)15-22(19)37-6/h7-12,15-16H,13-14,17H2,1-6H3,(H,29,33).
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-methoxyethyl)benzamide?
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 529.04 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyethyl)benzamide is sourced from PubChem (CID 5218464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).