3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid

C19H18N4O3 — CID 159300245

IUPAC3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCNC(=O)c1ccc(-n2ncc(Cc3cnccc3C(=O)O)c2C)cc1
InChIInChI=1S/C19H18N4O3/c1-12-14(9-15-10-21-8-7-17(15)19(25)26)11-22-23(12)16-5-3-13(4-6-16)18(24)20-2/h3-8,10-11H,9H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyXAOKJTPBEOZZCW-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.22
Rot. Bonds5

About 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid

3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 159300245) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
PubChem CID159300245
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
SMILESCNC(=O)c1ccc(-n2ncc(Cc3cnccc3C(=O)O)c2C)cc1
InChIInChI=1S/C19H18N4O3/c1-12-14(9-15-10-21-8-7-17(15)19(25)26)11-22-23(12)16-5-3-13(4-6-16)18(24)20-2/h3-8,10-11H,9H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyXAOKJTPBEOZZCW-UHFFFAOYSA-N
XLogP2.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid (CID 159300245) is 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid is CNC(=O)c1ccc(-n2ncc(Cc3cnccc3C(=O)O)c2C)cc1.
What is the InChIKey of 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is XAOKJTPBEOZZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-14(9-15-10-21-8-7-17(15)19(25)26)11-22-23(12)16-5-3-13(4-6-16)18(24)20-2/h3-8,10-11H,9H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid?
3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159300245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).