N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide

C10H14N4OS — CID 130219521

IUPACN-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide
SMILESCSc1n[nH]c(NC(=O)CC(C)C)c1C#N
InChIInChI=1S/C10H14N4OS/c1-6(2)4-8(15)12-9-7(5-11)10(16-3)14-13-9/h6H,4H2,1-3H3,(H2,12,13,14,15)
InChIKeyCPEHYNPCROPXOB-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.99
Rot. Bonds4

About N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide

N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide (PubChem CID 130219521) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide
PubChem CID130219521
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC NameN-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide
SMILESCSc1n[nH]c(NC(=O)CC(C)C)c1C#N
InChIInChI=1S/C10H14N4OS/c1-6(2)4-8(15)12-9-7(5-11)10(16-3)14-13-9/h6H,4H2,1-3H3,(H2,12,13,14,15)
InChIKeyCPEHYNPCROPXOB-UHFFFAOYSA-N
XLogP1.99
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide?
The IUPAC name of N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide (CID 130219521) is N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide.
What is the SMILES notation for N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide?
The canonical SMILES for N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide is CSc1n[nH]c(NC(=O)CC(C)C)c1C#N.
What is the InChIKey of N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide?
The InChIKey is CPEHYNPCROPXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-6(2)4-8(15)12-9-7(5-11)10(16-3)14-13-9/h6H,4H2,1-3H3,(H2,12,13,14,15).
What are the key properties of N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide?
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide has a molecular weight of 238.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide is sourced from PubChem (CID 130219521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).