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

C19H18FN3O2S — CID 53388637

IUPAC3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccc(F)cc3)C1C2
InChIInChI=1S/C19H18FN3O2S/c1-24-15-8-11-7-14-17(13(11)9-16(15)25-2)22-23(19(21)26)18(14)10-3-5-12(20)6-4-10/h3-6,8-9,14,18H,7H2,1-2H3,(H2,21,26)
InChIKeyQPOVAXRQPIMWFQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.02
Rot. Bonds3

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

3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (PubChem CID 53388637) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
PubChem CID53388637
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccc(F)cc3)C1C2
InChIInChI=1S/C19H18FN3O2S/c1-24-15-8-11-7-14-17(13(11)9-16(15)25-2)22-23(19(21)26)18(14)10-3-5-12(20)6-4-10/h3-6,8-9,14,18H,7H2,1-2H3,(H2,21,26)
InChIKeyQPOVAXRQPIMWFQ-UHFFFAOYSA-N
XLogP3.02
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.02
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-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The IUPAC name of 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (CID 53388637) is 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccc(F)cc3)C1C2.
What is the InChIKey of 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The InChIKey is QPOVAXRQPIMWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-24-15-8-11-7-14-17(13(11)9-16(15)25-2)22-23(19(21)26)18(14)10-3-5-12(20)6-4-10/h3-6,8-9,14,18H,7H2,1-2H3,(H2,21,26).
What are the key properties of 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide has a molecular weight of 371.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is sourced from PubChem (CID 53388637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).