4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide

C31H33ClN4O2 — CID 5091780

IUPAC4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H33ClN4O2/c1-5-19-35(30(38)23-11-13-24(14-12-23)31(2,3)4)21-29(37)33-28-20-27(22-9-7-6-8-10-22)34-36(28)26-17-15-25(32)16-18-26/h6-18,20H,5,19,21H2,1-4H3,(H,33,37)
InChIKeyOBGFSDOFERNLRO-UHFFFAOYSA-N
MW529.08 g/mol
LogP6.98
Rot. Bonds8

About 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide

4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 5091780) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
PubChem CID5091780
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H33ClN4O2/c1-5-19-35(30(38)23-11-13-24(14-12-23)31(2,3)4)21-29(37)33-28-20-27(22-9-7-6-8-10-22)34-36(28)26-17-15-25(32)16-18-26/h6-18,20H,5,19,21H2,1-4H3,(H,33,37)
InChIKeyOBGFSDOFERNLRO-UHFFFAOYSA-N
XLogP6.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[ethylcarbamoyl(propyl)amino]acetamide
CID 42732017
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42732051
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 4587555
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2-phenylmethoxyacetyl)-propylamino]acetamide
CID 5140231
2-[(4-chlorophenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4216356
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-propylamino]acetamide
CID 3334768
2-fluoro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 1052048
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-propylnaphthalene-1-carboxamide
CID 42732056
4-tert-butyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5007757
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-ethylamino]acetamide
CID 4543648
4-tert-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3899691
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide (CID 5091780) is 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is OBGFSDOFERNLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c1-5-19-35(30(38)23-11-13-24(14-12-23)31(2,3)4)21-29(37)33-28-20-27(22-9-7-6-8-10-22)34-36(28)26-17-15-25(32)16-18-26/h6-18,20H,5,19,21H2,1-4H3,(H,33,37).
What are the key properties of 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide?
4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 529.08 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 5091780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).