N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide

C17H25N3OS — CID 2811226

IUPACN-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1nc(C(C)(C)C)c(NC(=O)c2cccs2)c1C(C)(C)C
InChIInChI=1S/C17H25N3OS/c1-16(2,3)13-12(14(17(4,5)6)20(7)19-13)18-15(21)11-9-8-10-22-11/h8-10H,1-7H3,(H,18,21)
InChIKeyMNMCBHZCZCHXCZ-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.33
Rot. Bonds2

About N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide

N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 2811226) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID2811226
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1nc(C(C)(C)C)c(NC(=O)c2cccs2)c1C(C)(C)C
InChIInChI=1S/C17H25N3OS/c1-16(2,3)13-12(14(17(4,5)6)20(7)19-13)18-15(21)11-9-8-10-22-11/h8-10H,1-7H3,(H,18,21)
InChIKeyMNMCBHZCZCHXCZ-UHFFFAOYSA-N
XLogP4.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide (CID 2811226) is N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide is Cn1nc(C(C)(C)C)c(NC(=O)c2cccs2)c1C(C)(C)C.
What is the InChIKey of N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is MNMCBHZCZCHXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-16(2,3)13-12(14(17(4,5)6)20(7)19-13)18-15(21)11-9-8-10-22-11/h8-10H,1-7H3,(H,18,21).
What are the key properties of N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 2811226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).