5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid

C14H17N3O3S — CID 122110541

IUPAC5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)NCc2ccc(C(=O)O)s2)nn1C
InChIInChI=1S/C14H17N3O3S/c1-8(2)11-6-10(16-17(11)3)13(18)15-7-9-4-5-12(21-9)14(19)20/h4-6,8H,7H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyHFDFLAPIQHZSNB-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.23
Rot. Bonds5

About 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110541) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110541
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)NCc2ccc(C(=O)O)s2)nn1C
InChIInChI=1S/C14H17N3O3S/c1-8(2)11-6-10(16-17(11)3)13(18)15-7-9-4-5-12(21-9)14(19)20/h4-6,8H,7H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyHFDFLAPIQHZSNB-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245279
1-methyl-N-[2-(methylamino)propyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 120828370
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110529
1-methyl-N-[2-(methylamino)ethyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
CID 119501561
2,2-dimethyl-3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119250261
N-(3-aminopropyl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
CID 119406374
N-(3-amino-2-methylpropyl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
CID 119997570
5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110203
N-[(1-hydroxycyclopentyl)methyl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 111560347
1-methyl-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)pyrazole-3-carboxamide;hydrochloride
CID 119511635
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122111081

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110541) is 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid is CC(C)c1cc(C(=O)NCc2ccc(C(=O)O)s2)nn1C.
What is the InChIKey of 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HFDFLAPIQHZSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8(2)11-6-10(16-17(11)3)13(18)15-7-9-4-5-12(21-9)14(19)20/h4-6,8H,7H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).