2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C16H12BrN3O3 — CID 90204921

IUPAC2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H12BrN3O3/c17-13-3-1-11(2-4-13)10-23-15-6-8-19-20(15)14-9-12(16(21)22)5-7-18-14/h1-9H,10H2,(H,21,22)
InChIKeyITIAJFABKUNVBR-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.31
Rot. Bonds5

About 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 90204921) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID90204921
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H12BrN3O3/c17-13-3-1-11(2-4-13)10-23-15-6-8-19-20(15)14-9-12(16(21)22)5-7-18-14/h1-9H,10H2,(H,21,22)
InChIKeyITIAJFABKUNVBR-UHFFFAOYSA-N
XLogP3.31
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 90204921) is 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2nccc2OCc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is ITIAJFABKUNVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-13-3-1-11(2-4-13)10-23-15-6-8-19-20(15)14-9-12(16(21)22)5-7-18-14/h1-9H,10H2,(H,21,22).
What are the key properties of 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 374.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90204921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).