3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole

C13H13ClN2S — CID 83192577

IUPAC3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole
SMILESCc1cccc(Cn2nc3c(c2Cl)CSC3)c1
InChIInChI=1S/C13H13ClN2S/c1-9-3-2-4-10(5-9)6-16-13(14)11-7-17-8-12(11)15-16/h2-5H,6-8H2,1H3
InChIKeyPUDPCPDPYKITGV-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.64
Rot. Bonds2

About 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole

3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole (PubChem CID 83192577) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole
PubChem CID83192577
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole
SMILESCc1cccc(Cn2nc3c(c2Cl)CSC3)c1
InChIInChI=1S/C13H13ClN2S/c1-9-3-2-4-10(5-9)6-16-13(14)11-7-17-8-12(11)15-16/h2-5H,6-8H2,1H3
InChIKeyPUDPCPDPYKITGV-UHFFFAOYSA-N
XLogP3.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole?
The IUPAC name of 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole (CID 83192577) is 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole.
What is the SMILES notation for 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole?
The canonical SMILES for 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole is Cc1cccc(Cn2nc3c(c2Cl)CSC3)c1.
What is the InChIKey of 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole?
The InChIKey is PUDPCPDPYKITGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-9-3-2-4-10(5-9)6-16-13(14)11-7-17-8-12(11)15-16/h2-5H,6-8H2,1H3.
What are the key properties of 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole?
3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole has a molecular weight of 264.78 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole is sourced from PubChem (CID 83192577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).