N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C21H18BrN3O3 — CID 55396912

IUPACN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H18BrN3O3/c1-21(12-15-4-2-3-5-17(15)19(26)28-21)20(27)24-18-10-11-23-25(18)13-14-6-8-16(22)9-7-14/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyILQOCRJFSDRFNH-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.80
Rot. Bonds4

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55396912) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55396912
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H18BrN3O3/c1-21(12-15-4-2-3-5-17(15)19(26)28-21)20(27)24-18-10-11-23-25(18)13-14-6-8-16(22)9-7-14/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyILQOCRJFSDRFNH-UHFFFAOYSA-N
XLogP3.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55396912) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is ILQOCRJFSDRFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-21(12-15-4-2-3-5-17(15)19(26)28-21)20(27)24-18-10-11-23-25(18)13-14-6-8-16(22)9-7-14/h2-11H,12-13H2,1H3,(H,24,27).
What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55396912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).