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

C27H33BrN4O2 — CID 3631284

IUPAC2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)c1ccccc1Br
InChIInChI=1S/C27H33BrN4O2/c1-18(2)16-31(26(34)20-12-8-9-13-21(20)28)17-25(33)29-24-15-23(27(4,5)6)30-32(24)22-14-10-7-11-19(22)3/h7-15,18H,16-17H2,1-6H3,(H,29,33)
InChIKeyLAVUSUKGCMPDNK-UHFFFAOYSA-N
MW525.49 g/mol
LogP5.98
Rot. Bonds7

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

2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 3631284) has the molecular formula C27H33BrN4O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
PubChem CID3631284
Molecular FormulaC27H33BrN4O2
Molecular Weight525.49 g/mol
Exact Mass524.18
IUPAC Name2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)c1ccccc1Br
InChIInChI=1S/C27H33BrN4O2/c1-18(2)16-31(26(34)20-12-8-9-13-21(20)28)17-25(33)29-24-15-23(27(4,5)6)30-32(24)22-14-10-7-11-19(22)3/h7-15,18H,16-17H2,1-6H3,(H,29,33)
InChIKeyLAVUSUKGCMPDNK-UHFFFAOYSA-N
XLogP5.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3550476
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42740960
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 42735625
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 1062328
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 1052060
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068
4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4652701
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4266555
2-bromo-N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3378427

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 3631284) is 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CC(C)C)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is LAVUSUKGCMPDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O2/c1-18(2)16-31(26(34)20-12-8-9-13-21(20)28)17-25(33)29-24-15-23(27(4,5)6)30-32(24)22-14-10-7-11-19(22)3/h7-15,18H,16-17H2,1-6H3,(H,29,33).
What are the key properties of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 525.49 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3631284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).