2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

C13H14N4O3S — CID 61300317

IUPAC2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H14N4O3S/c1-7-12(8(2)17-16-7)15-10(18)6-21-11-5-9(13(19)20)3-4-14-11/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKGSZNWZZCJSITN-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.85
Rot. Bonds5

About 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61300317) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID61300317
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H14N4O3S/c1-7-12(8(2)17-16-7)15-10(18)6-21-11-5-9(13(19)20)3-4-14-11/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKGSZNWZZCJSITN-UHFFFAOYSA-N
XLogP1.85
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 54910799
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 4791415
2-(4-aminophenyl)sulfanyl-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 43299294
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300310
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43546433
2-[bis(4-fluorophenyl)methylsulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 112777242
2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(methoxymethyl)phenyl]sulfanylacetamide
CID 71924247
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825893
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1,5-diphenylimidazol-2-yl)sulfanylacetamide
CID 9465156
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 43546705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (CID 61300317) is 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is Cc1n[nH]c(C)c1NC(=O)CSc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is KGSZNWZZCJSITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-12(8(2)17-16-7)15-10(18)6-21-11-5-9(13(19)20)3-4-14-11/h3-5H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).