4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide

C19H24BrN3O2 — CID 95753534

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCC(=O)C(C)(C)C)cc2)c(C)c1Br
InChIInChI=1S/C19H24BrN3O2/c1-12-17(20)13(2)23(22-12)11-14-6-8-15(9-7-14)18(25)21-10-16(24)19(3,4)5/h6-9H,10-11H2,1-5H3,(H,21,25)
InChIKeyRAFORNAWUQLSFI-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.66
Rot. Bonds5

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide (PubChem CID 95753534) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
PubChem CID95753534
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCC(=O)C(C)(C)C)cc2)c(C)c1Br
InChIInChI=1S/C19H24BrN3O2/c1-12-17(20)13(2)23(22-12)11-14-6-8-15(9-7-14)18(25)21-10-16(24)19(3,4)5/h6-9H,10-11H2,1-5H3,(H,21,25)
InChIKeyRAFORNAWUQLSFI-UHFFFAOYSA-N
XLogP3.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753490
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
CID 35529506
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 19346186
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327860
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293753
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 35323608
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284667
methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341620
1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 4865388
4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396346
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35323592
4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzohydrazide
CID 55214651

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide (CID 95753534) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide is Cc1nn(Cc2ccc(C(=O)NCC(=O)C(C)(C)C)cc2)c(C)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide?
The InChIKey is RAFORNAWUQLSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-12-17(20)13(2)23(22-12)11-14-6-8-15(9-7-14)18(25)21-10-16(24)19(3,4)5/h6-9H,10-11H2,1-5H3,(H,21,25).
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide has a molecular weight of 406.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide is sourced from PubChem (CID 95753534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).