2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H22BrN3O3 — CID 53345926

IUPAC2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3Br)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C25H22BrN3O3/c1-15-22(13-23(30)31)16(2)29(28-15)14-17-7-10-19(11-8-17)27-25(32)21-12-9-18-5-3-4-6-20(18)24(21)26/h3-12H,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyZSBIFSNDAKEPGW-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.34
Rot. Bonds6

About 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 53345926) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID53345926
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3Br)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C25H22BrN3O3/c1-15-22(13-23(30)31)16(2)29(28-15)14-17-7-10-19(11-8-17)27-25(32)21-12-9-18-5-3-4-6-20(18)24(21)26/h3-12H,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyZSBIFSNDAKEPGW-UHFFFAOYSA-N
XLogP5.34
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 53345926) is 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3Br)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is ZSBIFSNDAKEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-15-22(13-23(30)31)16(2)29(28-15)14-17-7-10-19(11-8-17)27-25(32)21-12-9-18-5-3-4-6-20(18)24(21)26/h3-12H,13-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 492.37 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(1-bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53345926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).