N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide

C17H17N3OS — CID 1225355

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cccs1
InChIInChI=1S/C17H17N3OS/c1-12-16(18-17(21)15-9-6-10-22-15)13(2)20(19-12)11-14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyXLEDTXGMDUADAR-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.86
Rot. Bonds4

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 1225355) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID1225355
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cccs1
InChIInChI=1S/C17H17N3OS/c1-12-16(18-17(21)15-9-6-10-22-15)13(2)20(19-12)11-14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyXLEDTXGMDUADAR-UHFFFAOYSA-N
XLogP3.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide (CID 1225355) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cccs1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is XLEDTXGMDUADAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-16(18-17(21)15-9-6-10-22-15)13(2)20(19-12)11-14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,18,21).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 1225355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).