2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C16H13F2N3O3 — CID 155486282

IUPAC2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCC2=C(F)C=C(F)CC2)c1
InChIInChI=1S/C16H13F2N3O3/c17-12-2-1-11(13(18)8-12)9-24-15-4-6-20-21(15)14-7-10(16(22)23)3-5-19-14/h3-8H,1-2,9H2,(H,22,23)
InChIKeyLHBODPQVZGMHSJ-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.22
Rot. Bonds5

About 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 155486282) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID155486282
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCC2=C(F)C=C(F)CC2)c1
InChIInChI=1S/C16H13F2N3O3/c17-12-2-1-11(13(18)8-12)9-24-15-4-6-20-21(15)14-7-10(16(22)23)3-5-19-14/h3-8H,1-2,9H2,(H,22,23)
InChIKeyLHBODPQVZGMHSJ-UHFFFAOYSA-N
XLogP3.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 155486282) is 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2nccc2OCC2=C(F)C=C(F)CC2)c1.
What is the InChIKey of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is LHBODPQVZGMHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c17-12-2-1-11(13(18)8-12)9-24-15-4-6-20-21(15)14-7-10(16(22)23)3-5-19-14/h3-8H,1-2,9H2,(H,22,23).
What are the key properties of 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 333.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 155486282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).