1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C19H18ClN3S — CID 5008999

IUPAC1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCSc1ccccc1-c1nn(-c2ccc(C)c(Cl)c2)c2c1CCN2
InChIInChI=1S/C19H18ClN3S/c1-12-7-8-13(11-16(12)20)23-19-15(9-10-21-19)18(22-23)14-5-3-4-6-17(14)24-2/h3-8,11,21H,9-10H2,1-2H3
InChIKeyWVJSPXAZPWMPBH-UHFFFAOYSA-N
MW355.89 g/mol
LogP5.19
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 5008999) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID5008999
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCSc1ccccc1-c1nn(-c2ccc(C)c(Cl)c2)c2c1CCN2
InChIInChI=1S/C19H18ClN3S/c1-12-7-8-13(11-16(12)20)23-19-15(9-10-21-19)18(22-23)14-5-3-4-6-17(14)24-2/h3-8,11,21H,9-10H2,1-2H3
InChIKeyWVJSPXAZPWMPBH-UHFFFAOYSA-N
XLogP5.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole with MolForge

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4556209
1-(2,3-dimethylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943548
1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4533196
3-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3457758
1-(2-fluorophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5095792
1-(2-methyl-5-nitrophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943702
1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3664992
1-(3,5-dichlorophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4593234
1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3887023
1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5140463
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3596369
1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3339769

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 5008999) is 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is CSc1ccccc1-c1nn(-c2ccc(C)c(Cl)c2)c2c1CCN2.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is WVJSPXAZPWMPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3S/c1-12-7-8-13(11-16(12)20)23-19-15(9-10-21-19)18(22-23)14-5-3-4-6-17(14)24-2/h3-8,11,21H,9-10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 355.89 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 5008999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).