3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide

C19H18ClN3O2S — CID 56661811

IUPAC3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3Cl)C1C2
InChIInChI=1S/C19H18ClN3O2S/c1-24-15-8-10-7-13-17(12(10)9-16(15)25-2)22-23(19(21)26)18(13)11-5-3-4-6-14(11)20/h3-6,8-9,13,18H,7H2,1-2H3,(H2,21,26)
InChIKeyKJIPNYWGWXZQPF-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.53
Rot. Bonds3

About 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide

3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (PubChem CID 56661811) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
PubChem CID56661811
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3Cl)C1C2
InChIInChI=1S/C19H18ClN3O2S/c1-24-15-8-10-7-13-17(12(10)9-16(15)25-2)22-23(19(21)26)18(13)11-5-3-4-6-14(11)20/h3-6,8-9,13,18H,7H2,1-2H3,(H2,21,26)
InChIKeyKJIPNYWGWXZQPF-UHFFFAOYSA-N
XLogP3.53
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The IUPAC name of 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (CID 56661811) is 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.
What is the SMILES notation for 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The canonical SMILES for 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3Cl)C1C2.
What is the InChIKey of 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The InChIKey is KJIPNYWGWXZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-24-15-8-10-7-13-17(12(10)9-16(15)25-2)22-23(19(21)26)18(13)11-5-3-4-6-14(11)20/h3-6,8-9,13,18H,7H2,1-2H3,(H2,21,26).
What are the key properties of 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide has a molecular weight of 387.89 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is sourced from PubChem (CID 56661811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).