3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid

C20H14BrFN4O3 — CID 134329138

IUPAC3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2c(Nc3cccc(Br)c3)nn(C(=O)O)c2cn1
InChIInChI=1S/C20H14BrFN4O3/c1-29-17-7-3-6-14(22)18(17)15-9-13-16(10-23-15)26(20(27)28)25-19(13)24-12-5-2-4-11(21)8-12/h2-10H,1H3,(H,24,25)(H,27,28)
InChIKeyJKQKFJFIDPQTCK-UHFFFAOYSA-N
MW457.26 g/mol
LogP5.28
Rot. Bonds4

About 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid

3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (PubChem CID 134329138) has the molecular formula C20H14BrFN4O3 and a molecular weight of 457.26 g/mol. Its IUPAC name is 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
PubChem CID134329138
Molecular FormulaC20H14BrFN4O3
Molecular Weight457.26 g/mol
Exact Mass456.02
IUPAC Name3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2c(Nc3cccc(Br)c3)nn(C(=O)O)c2cn1
InChIInChI=1S/C20H14BrFN4O3/c1-29-17-7-3-6-14(22)18(17)15-9-13-16(10-23-15)26(20(27)28)25-19(13)24-12-5-2-4-11(21)8-12/h2-10H,1H3,(H,24,25)(H,27,28)
InChIKeyJKQKFJFIDPQTCK-UHFFFAOYSA-N
XLogP5.28
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.26
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
CID 134328250
N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrazole-5-carboxamide
CID 167146952
4-fluoro-N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]benzamide
CID 134328024
N-(3-bromophenyl)-7,8-dimethoxytetrazolo[1,5-a]quinazolin-5-amine
CID 10692410
2-(3-bromoanilino)-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109269426
[2-(2-fluoro-6-methoxyphenyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 56701220
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
N-[5-(3-bromoanilino)-2-pyridinyl]butanamide
CID 113036004
5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-3-yl)carbonimidoyl]-1H-pyrrolo[2,3-c]pyridin-2-ol
CID 156781794
N-(3-bromophenyl)-5-(2-methoxyanilino)pyridine-2-carboxamide
CID 109199748
(3R)-3-fluoro-N-[2-(2-fluoro-6-methoxyphenyl)-1,3-dimethylpyrrolo[3,2-c]pyridin-6-yl]cyclopropene-1-carboxamide
CID 170239317

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The IUPAC name of 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (CID 134329138) is 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The canonical SMILES for 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is COc1cccc(F)c1-c1cc2c(Nc3cccc(Br)c3)nn(C(=O)O)c2cn1.
What is the InChIKey of 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The InChIKey is JKQKFJFIDPQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O3/c1-29-17-7-3-6-14(22)18(17)15-9-13-16(10-23-15)26(20(27)28)25-19(13)24-12-5-2-4-11(21)8-12/h2-10H,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid has a molecular weight of 457.26 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-5-(2-fluoro-6-methoxyphenyl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 134329138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).