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

C13H14ClN3S — CID 5030723

IUPAC1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCSCc1nn(-c2ccccc2Cl)c2c1CCN2
InChIInChI=1S/C13H14ClN3S/c1-18-8-11-9-6-7-15-13(9)17(16-11)12-5-3-2-4-10(12)14/h2-5,15H,6-8H2,1H3
InChIKeyNPMCJLGQLFVBIA-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.36
Rot. Bonds3

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

1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 5030723) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID5030723
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCSCc1nn(-c2ccccc2Cl)c2c1CCN2
InChIInChI=1S/C13H14ClN3S/c1-18-8-11-9-6-7-15-13(9)17(16-11)12-5-3-2-4-10(12)14/h2-5,15H,6-8H2,1H3
InChIKeyNPMCJLGQLFVBIA-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3561251
2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
CID 3920450
3-benzyl-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3934438
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4038533
1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3530084
3-ethyl-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3249515
4-[1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 3892368
3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3964111
1-(2-chlorophenyl)-3-(1-ethylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3658037
1-(2-ethylphenyl)-3-(methoxymethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3685892
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4255056

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 5030723) is 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is CSCc1nn(-c2ccccc2Cl)c2c1CCN2.
What is the InChIKey of 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is NPMCJLGQLFVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-18-8-11-9-6-7-15-13(9)17(16-11)12-5-3-2-4-10(12)14/h2-5,15H,6-8H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 279.80 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 5030723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).