2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid

C18H14ClN3O2 — CID 67269921

IUPAC2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid
SMILESCn1nc(-c2cccnc2)c(/C=C/c2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C18H14ClN3O2/c1-22-17(19)15(16(21-22)13-6-4-10-20-11-13)9-8-12-5-2-3-7-14(12)18(23)24/h2-11H,1H3,(H,23,24)/b9-8+
InChIKeySNTCBRFBCJNHFS-CMDGGOBGSA-N
MW339.78 g/mol
LogP4.00
Rot. Bonds4

About 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid

2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid (PubChem CID 67269921) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid
PubChem CID67269921
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid
SMILESCn1nc(-c2cccnc2)c(/C=C/c2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C18H14ClN3O2/c1-22-17(19)15(16(21-22)13-6-4-10-20-11-13)9-8-12-5-2-3-7-14(12)18(23)24/h2-11H,1H3,(H,23,24)/b9-8+
InChIKeySNTCBRFBCJNHFS-CMDGGOBGSA-N
XLogP4.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid?
The IUPAC name of 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid (CID 67269921) is 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid is Cn1nc(-c2cccnc2)c(/C=C/c2ccccc2C(=O)O)c1Cl.
What is the InChIKey of 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid?
The InChIKey is SNTCBRFBCJNHFS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-22-17(19)15(16(21-22)13-6-4-10-20-11-13)9-8-12-5-2-3-7-14(12)18(23)24/h2-11H,1H3,(H,23,24)/b9-8+.
What are the key properties of 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid?
2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid has a molecular weight of 339.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid is sourced from PubChem (CID 67269921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).