N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide

C16H18N4OS — CID 96551734

IUPACN-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide
SMILESCC[C@@H](C)n1nccc1NC(=O)c1cccc(SCC#N)c1
InChIInChI=1S/C16H18N4OS/c1-3-12(2)20-15(7-9-18-20)19-16(21)13-5-4-6-14(11-13)22-10-8-17/h4-7,9,11-12H,3,10H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyIAUKVPKAUQAERM-GFCCVEGCSA-N
MW314.41 g/mol
LogP3.72
Rot. Bonds6

About N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide

N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide (PubChem CID 96551734) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide
PubChem CID96551734
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide
SMILESCC[C@@H](C)n1nccc1NC(=O)c1cccc(SCC#N)c1
InChIInChI=1S/C16H18N4OS/c1-3-12(2)20-15(7-9-18-20)19-16(21)13-5-4-6-14(11-13)22-10-8-17/h4-7,9,11-12H,3,10H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyIAUKVPKAUQAERM-GFCCVEGCSA-N
XLogP3.72
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide?
The IUPAC name of N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide (CID 96551734) is N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide?
The canonical SMILES for N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide is CC[C@@H](C)n1nccc1NC(=O)c1cccc(SCC#N)c1.
What is the InChIKey of N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide?
The InChIKey is IAUKVPKAUQAERM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-12(2)20-15(7-9-18-20)19-16(21)13-5-4-6-14(11-13)22-10-8-17/h4-7,9,11-12H,3,10H2,1-2H3,(H,19,21)/t12-/m1/s1.
What are the key properties of N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide?
N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide has a molecular weight of 314.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-3-(cyanomethylsulfanyl)benzamide is sourced from PubChem (CID 96551734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).