7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H18BrN3O3 — CID 167766101

IUPAC7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc(-c2c(NC(=O)C3Cc4ccc(Br)cc4C(=O)O3)n[nH]c2C)cc1
InChIInChI=1S/C21H18BrN3O3/c1-11-3-5-13(6-4-11)18-12(2)24-25-19(18)23-20(26)17-9-14-7-8-15(22)10-16(14)21(27)28-17/h3-8,10,17H,9H2,1-2H3,(H2,23,24,25,26)
InChIKeyPTFGNVBDSFHECK-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.18
Rot. Bonds3

About 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 167766101) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID167766101
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc(-c2c(NC(=O)C3Cc4ccc(Br)cc4C(=O)O3)n[nH]c2C)cc1
InChIInChI=1S/C21H18BrN3O3/c1-11-3-5-13(6-4-11)18-12(2)24-25-19(18)23-20(26)17-9-14-7-8-15(22)10-16(14)21(27)28-17/h3-8,10,17H,9H2,1-2H3,(H2,23,24,25,26)
InChIKeyPTFGNVBDSFHECK-UHFFFAOYSA-N
XLogP4.18
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7274307
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4974098
methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 154807536
(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172826
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
(3R)-7-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172824
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 167766101) is 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1ccc(-c2c(NC(=O)C3Cc4ccc(Br)cc4C(=O)O3)n[nH]c2C)cc1.
What is the InChIKey of 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is PTFGNVBDSFHECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-11-3-5-13(6-4-11)18-12(2)24-25-19(18)23-20(26)17-9-14-7-8-15(22)10-16(14)21(27)28-17/h3-8,10,17H,9H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 167766101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).