N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide

C12H21N3OS — CID 74237119

IUPACN-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCSC(C)(C)C
InChIInChI=1S/C12H21N3OS/c1-9-10(8-15(5)14-9)11(16)13-6-7-17-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyNLYZKWCOWCHIBZ-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.99
Rot. Bonds4

About N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide

N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 74237119) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID74237119
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCSC(C)(C)C
InChIInChI=1S/C12H21N3OS/c1-9-10(8-15(5)14-9)11(16)13-6-7-17-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyNLYZKWCOWCHIBZ-UHFFFAOYSA-N
XLogP1.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106845570
N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
N-(5-aminopentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801078
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802240
N-(2-tert-butylsulfanylethyl)-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
CID 119062665
N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106145643
1,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide;hydrochloride
CID 45284452
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 102801287
N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
CID 106306554

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide (CID 74237119) is N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NCCSC(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is NLYZKWCOWCHIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9-10(8-15(5)14-9)11(16)13-6-7-17-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,16).
What are the key properties of N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 255.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 74237119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).