2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

C30H32BrN5O3 — CID 3925296

IUPAC2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C30H32BrN5O3/c1-4-5-19-35(30(38)32-26-14-10-9-13-25(26)31)20-27(37)33-29-28(22-11-7-6-8-12-22)21(2)34-36(29)23-15-17-24(39-3)18-16-23/h6-18H,4-5,19-20H2,1-3H3,(H,32,38)(H,33,37)
InChIKeySSCWJZHNOLHYPR-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.89
Rot. Bonds10

About 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (PubChem CID 3925296) has the molecular formula C30H32BrN5O3 and a molecular weight of 590.52 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
PubChem CID3925296
Molecular FormulaC30H32BrN5O3
Molecular Weight590.52 g/mol
Exact Mass589.17
IUPAC Name2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C30H32BrN5O3/c1-4-5-19-35(30(38)32-26-14-10-9-13-25(26)31)20-27(37)33-29-28(22-11-7-6-8-12-22)21(2)34-36(29)23-15-17-24(39-3)18-16-23/h6-18H,4-5,19-20H2,1-3H3,(H,32,38)(H,33,37)
InChIKeySSCWJZHNOLHYPR-UHFFFAOYSA-N
XLogP6.89
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4648243
2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3898476
N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4237836
2-[(3-ethylphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 4241295
2-[butyl-[(2,4-dichlorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3948461
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 1056480
4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3624607
2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 4207257
2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5114757
N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]-2-[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056550
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42734974
ethyl 2-[[[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
CID 4253936

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (CID 3925296) is 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is SSCWJZHNOLHYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN5O3/c1-4-5-19-35(30(38)32-26-14-10-9-13-25(26)31)20-27(37)33-29-28(22-11-7-6-8-12-22)21(2)34-36(29)23-15-17-24(39-3)18-16-23/h6-18H,4-5,19-20H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 590.52 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3925296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).