2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide

C29H29ClN4O3 — CID 3986712

IUPAC2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
SMILESCC(C)CN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O3/c1-21(2)18-33(29(36)20-37-25-15-13-23(30)14-16-25)19-28(35)31-27-17-26(22-9-5-3-6-10-22)32-34(27)24-11-7-4-8-12-24/h3-17,21H,18-20H2,1-2H3,(H,31,35)
InChIKeyCRRDGSBUTOUNLQ-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.69
Rot. Bonds10

About 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide

2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide (PubChem CID 3986712) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
PubChem CID3986712
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
SMILESCC(C)CN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O3/c1-21(2)18-33(29(36)20-37-25-15-13-23(30)14-16-25)19-28(35)31-27-17-26(22-9-5-3-6-10-22)32-34(27)24-11-7-4-8-12-24/h3-17,21H,18-20H2,1-2H3,(H,31,35)
InChIKeyCRRDGSBUTOUNLQ-UHFFFAOYSA-N
XLogP5.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 42733093
ethyl 4-[[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-4-oxobutanoate
CID 42732122
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 42732118
3-methoxy-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42731959
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 42732235
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4225378
2-[butylcarbamoyl(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 5033485
N-[3-(3-chlorophenyl)-1-phenylpyrazol-5-yl]-2-phenoxyacetamide
CID 50802676
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-2-methylpropanamide
CID 1062156
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-phenylmethoxyacetyl)-propylamino]acetamide
CID 5140231
N-(1,3-diphenylpyrazol-5-yl)-4-methylpentanamide
CID 46087809
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 1062358

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide (CID 3986712) is 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide is CC(C)CN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide?
The InChIKey is CRRDGSBUTOUNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-21(2)18-33(29(36)20-37-25-15-13-23(30)14-16-25)19-28(35)31-27-17-26(22-9-5-3-6-10-22)32-34(27)24-11-7-4-8-12-24/h3-17,21H,18-20H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide?
2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide has a molecular weight of 517.03 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 3986712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).