2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide

C26H30BrClN4O2 — CID 3378427

IUPAC2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccccc1Br
InChIInChI=1S/C26H30BrClN4O2/c1-5-6-15-31(25(34)18-11-7-8-12-19(18)27)17-24(33)29-23-16-22(26(2,3)4)30-32(23)21-14-10-9-13-20(21)28/h7-14,16H,5-6,15,17H2,1-4H3,(H,29,33)
InChIKeyPBLCGDHAFMPRGN-UHFFFAOYSA-N
MW545.91 g/mol
LogP6.47
Rot. Bonds8

About 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide

2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide (PubChem CID 3378427) has the molecular formula C26H30BrClN4O2 and a molecular weight of 545.91 g/mol. Its IUPAC name is 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
PubChem CID3378427
Molecular FormulaC26H30BrClN4O2
Molecular Weight545.91 g/mol
Exact Mass544.12
IUPAC Name2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccccc1Br
InChIInChI=1S/C26H30BrClN4O2/c1-5-6-15-31(25(34)18-11-7-8-12-19(18)27)17-24(33)29-23-16-22(26(2,3)4)30-32(23)21-14-10-9-13-20(21)28/h7-14,16H,5-6,15,17H2,1-4H3,(H,29,33)
InChIKeyPBLCGDHAFMPRGN-UHFFFAOYSA-N
XLogP6.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42732332
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]nonanamide
CID 4253712
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42658191
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 42735625
2-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 3594313
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopropanecarboxamide
CID 42735819
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3550476
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 4573396
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopentanecarboxamide
CID 42735824
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide
CID 42732379
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclohexanecarboxamide
CID 42735818

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide (CID 3378427) is 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is PBLCGDHAFMPRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN4O2/c1-5-6-15-31(25(34)18-11-7-8-12-19(18)27)17-24(33)29-23-16-22(26(2,3)4)30-32(23)21-14-10-9-13-20(21)28/h7-14,16H,5-6,15,17H2,1-4H3,(H,29,33).
What are the key properties of 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide?
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 545.91 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3378427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).