3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide

C14H11ClN4OS — CID 102666472

IUPAC3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2ccn3nccc3c2=O)c(Cl)c1
InChIInChI=1S/C14H11ClN4OS/c15-11-7-9(13(16)21)1-2-10(11)8-18-5-6-19-12(14(18)20)3-4-17-19/h1-7H,8H2,(H2,16,21)
InChIKeyMYXQUPCSEPVNCY-UHFFFAOYSA-N
MW318.79 g/mol
LogP1.83
Rot. Bonds3

About 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide

3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide (PubChem CID 102666472) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide
PubChem CID102666472
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2ccn3nccc3c2=O)c(Cl)c1
InChIInChI=1S/C14H11ClN4OS/c15-11-7-9(13(16)21)1-2-10(11)8-18-5-6-19-12(14(18)20)3-4-17-19/h1-7H,8H2,(H2,16,21)
InChIKeyMYXQUPCSEPVNCY-UHFFFAOYSA-N
XLogP1.83
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104735515
4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzohydrazide
CID 104735538
4-fluoro-3-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104735517
5-[(4-bromo-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 113446773
2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104825110
5-[(3-chloro-6-hydrazinyl-2-pyridinyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735344
3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548726
5-[2-(2,5-dichlorophenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735034
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
CID 102666438
1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
CID 107917358
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
5-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 104735539

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide (CID 102666472) is 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(Cn2ccn3nccc3c2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide?
The InChIKey is MYXQUPCSEPVNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-11-7-9(13(16)21)1-2-10(11)8-18-5-6-19-12(14(18)20)3-4-17-19/h1-7H,8H2,(H2,16,21).
What are the key properties of 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide?
3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide has a molecular weight of 318.79 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).