5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid

C13H15N3O4S — CID 74250628

IUPAC5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid
SMILESCOCc1cc(CN(C)C(=O)c2ccc(C(=O)O)s2)[nH]n1
InChIInChI=1S/C13H15N3O4S/c1-16(6-8-5-9(7-20-2)15-14-8)12(17)10-3-4-11(21-10)13(18)19/h3-5H,6-7H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyVWLQMRGXVBNCII-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.59
Rot. Bonds6

About 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid

5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 74250628) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID74250628
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid
SMILESCOCc1cc(CN(C)C(=O)c2ccc(C(=O)O)s2)[nH]n1
InChIInChI=1S/C13H15N3O4S/c1-16(6-8-5-9(7-20-2)15-14-8)12(17)10-3-4-11(21-10)13(18)19/h3-5H,6-7H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyVWLQMRGXVBNCII-UHFFFAOYSA-N
XLogP1.59
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677845
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-methyl-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315430
5-(1-cyclopentyl-2-pyrrolidinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-thiophenecarboxamide
CID 45215067
(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57047484
ethyl 5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 69253669
5-[(2S)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044711
5-[(2R)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044715
(2-oxo-2-pyrrolidin-1-ylethyl) 5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxylate
CID 38249782
N-{2-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide
CID 46990475
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531405
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531506
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55563080

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid (CID 74250628) is 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid is COCc1cc(CN(C)C(=O)c2ccc(C(=O)O)s2)[nH]n1.
What is the InChIKey of 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is VWLQMRGXVBNCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-16(6-8-5-9(7-20-2)15-14-8)12(17)10-3-4-11(21-10)13(18)19/h3-5H,6-7H2,1-2H3,(H,14,15)(H,18,19).
What are the key properties of 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid?
5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74250628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).