3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide

C13H13ClN4S — CID 3914695

IUPAC3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(Cc2ccccc2Cl)c2c1NCC2
InChIInChI=1S/C13H13ClN4S/c14-10-4-2-1-3-8(10)7-11-9-5-6-16-12(9)18(17-11)13(15)19/h1-4,16H,5-7H2,(H2,15,19)
InChIKeyHJTMRJKOSTZEST-UHFFFAOYSA-N
MW292.79 g/mol
LogP2.19
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide

3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide (PubChem CID 3914695) has the molecular formula C13H13ClN4S and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
PubChem CID3914695
Molecular FormulaC13H13ClN4S
Molecular Weight292.79 g/mol
Exact Mass292.05
IUPAC Name3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(Cc2ccccc2Cl)c2c1NCC2
InChIInChI=1S/C13H13ClN4S/c14-10-4-2-1-3-8(10)7-11-9-5-6-16-12(9)18(17-11)13(15)19/h1-4,16H,5-7H2,(H2,15,19)
InChIKeyHJTMRJKOSTZEST-UHFFFAOYSA-N
XLogP2.19
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-1-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4003333
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5137521
3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5014837
3-benzyl-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3934438
3-(1-benzylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
CID 3492137
3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4566440
1-(5-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4289754
3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3959320
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3636470
1-(2-ethylphenyl)-3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3984726
1-(4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3258063

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide (CID 3914695) is 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide is NC(=S)n1nc(Cc2ccccc2Cl)c2c1NCC2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The InChIKey is HJTMRJKOSTZEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c14-10-4-2-1-3-8(10)7-11-9-5-6-16-12(9)18(17-11)13(15)19/h1-4,16H,5-7H2,(H2,15,19).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide has a molecular weight of 292.79 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide is sourced from PubChem (CID 3914695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).