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

C26H31Cl2N5O3 — CID 5106390

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H31Cl2N5O3/c1-17-8-6-7-9-21(17)33-23(15-22(31-33)26(2,3)4)30-24(34)16-32(12-13-36-5)25(35)29-20-11-10-18(27)14-19(20)28/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyBADOSQOOPVCOEJ-UHFFFAOYSA-N
MW532.47 g/mol
LogP5.90
Rot. Bonds8

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

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (PubChem CID 5106390) has the molecular formula C26H31Cl2N5O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
PubChem CID5106390
Molecular FormulaC26H31Cl2N5O3
Molecular Weight532.47 g/mol
Exact Mass531.18
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCOCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H31Cl2N5O3/c1-17-8-6-7-9-21(17)33-23(15-22(31-33)26(2,3)4)30-24(34)16-32(12-13-36-5)25(35)29-20-11-10-18(27)14-19(20)28/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyBADOSQOOPVCOEJ-UHFFFAOYSA-N
XLogP5.90
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-methylbutyl)amino]acetamide
CID 4024173
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3539264
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methylphenyl)carbamoyl]amino]acetamide
CID 3642057
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735964
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 42736044
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3984227
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4268503
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 42735998
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42735942
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl(phenylcarbamoyl)amino]acetamide
CID 5218246

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (CID 5106390) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)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-(2-methoxyethyl)amino]acetamide?
The InChIKey is BADOSQOOPVCOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3/c1-17-8-6-7-9-21(17)33-23(15-22(31-33)26(2,3)4)30-24(34)16-32(12-13-36-5)25(35)29-20-11-10-18(27)14-19(20)28/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 532.47 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 5106390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).