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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Related Compounds

1,5-dimethyl-N-(2-thienylmethyl)-1H-pyrazole-3-carboxamide
CID 2738497
3-chloro-N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-2-thiophenecarboxamide
CID 2811235
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)thiophene-2-carboxamide
CID 653560
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide
CID 1225355
{3,5-dimethyl-4-[(thiophen-2-ylcarbonyl)amino]-1H-pyrazol-1-yl}acetic acid
CID 1503471
N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-methyl-5-phenyl-2-thiophenecarboxamide
CID 1244268
5-[2-(1,3,5-Trimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]thiophene-3-carboxamide
CID 72143529
N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide
CID 40777617
3-tert-butyl-1-methyl-N-[(4-thiophen-2-ylphenyl)methyl]pyrazole-5-carboxamide
CID 2738910
3-tert-butyl-1-[(3-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 2810092
N-[(1Z)-2-(3,5-dimethyl-1-pentylpyrazol-4-yl)-1-azavinyl]-2-thienylcarboxamide
CID 5725430
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]thiophene-2-carboxamide
CID 6459128

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).