2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid

C13H15N3O2S — CID 64771602

IUPAC2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCC(C)n1ccc(CSc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C13H15N3O2S/c1-9(2)16-6-4-11(15-16)8-19-12-7-10(13(17)18)3-5-14-12/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyNLIPEDJWIGUDNA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.85
Rot. Bonds5

About 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 64771602) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID64771602
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCC(C)n1ccc(CSc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C13H15N3O2S/c1-9(2)16-6-4-11(15-16)8-19-12-7-10(13(17)18)3-5-14-12/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyNLIPEDJWIGUDNA-UHFFFAOYSA-N
XLogP2.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 115331257
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 64801750
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]pyridine-4-carboxylic acid
CID 66156619
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
CID 64771244
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 64773216
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid (CID 64771602) is 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid is CC(C)n1ccc(CSc2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is NLIPEDJWIGUDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9(2)16-6-4-11(15-16)8-19-12-7-10(13(17)18)3-5-14-12/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 64771602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).