5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid

C15H19N3O3S — CID 119187279

IUPAC5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCn1cc(C(NC(=O)c2ccc(C(=O)O)s2)C(C)(C)C)cn1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)12(9-7-16-18(4)8-9)17-13(19)10-5-6-11(22-10)14(20)21/h5-8,12H,1-4H3,(H,17,19)(H,20,21)
InChIKeyWUSPRULQHBKPJE-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.70
Rot. Bonds4

About 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid

5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 119187279) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID119187279
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCn1cc(C(NC(=O)c2ccc(C(=O)O)s2)C(C)(C)C)cn1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)12(9-7-16-18(4)8-9)17-13(19)10-5-6-11(22-10)14(20)21/h5-8,12H,1-4H3,(H,17,19)(H,20,21)
InChIKeyWUSPRULQHBKPJE-UHFFFAOYSA-N
XLogP2.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]benzoic acid
CID 129466846
N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2-oxo-6-propan-2-yl-1H-pyridine-3-carboxamide
CID 138026433
2-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119187280
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138026432
(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937117
5-bromo-N-(2,2-dimethyl-1-phenylpropyl)thiophene-2-carboxamide
CID 63523885
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
N-ethyl-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 43492399
N-[1-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 45147147
2,2-dimethyl-1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497251
3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 115290836

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid (CID 119187279) is 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid is Cn1cc(C(NC(=O)c2ccc(C(=O)O)s2)C(C)(C)C)cn1.
What is the InChIKey of 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is WUSPRULQHBKPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2,3)12(9-7-16-18(4)8-9)17-13(19)10-5-6-11(22-10)14(20)21/h5-8,12H,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid?
5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119187279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).