6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide

C18H18N4O2S — CID 56658309

IUPAC6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccncc3)C1C2
InChIInChI=1S/C18H18N4O2S/c1-23-14-8-11-7-13-16(12(11)9-15(14)24-2)21-22(18(19)25)17(13)10-3-5-20-6-4-10/h3-6,8-9,13,17H,7H2,1-2H3,(H2,19,25)
InChIKeyBUJZAYWHDVQZSM-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.28
Rot. Bonds3

About 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide

6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (PubChem CID 56658309) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.

Molecular Properties

Compound Name6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
PubChem CID56658309
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide
SMILESCOc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccncc3)C1C2
InChIInChI=1S/C18H18N4O2S/c1-23-14-8-11-7-13-16(12(11)9-15(14)24-2)21-22(18(19)25)17(13)10-3-5-20-6-4-10/h3-6,8-9,13,17H,7H2,1-2H3,(H2,19,25)
InChIKeyBUJZAYWHDVQZSM-UHFFFAOYSA-N
XLogP2.28
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The IUPAC name of 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide (CID 56658309) is 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide.
What is the SMILES notation for 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The canonical SMILES for 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccncc3)C1C2.
What is the InChIKey of 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
The InChIKey is BUJZAYWHDVQZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-23-14-8-11-7-13-16(12(11)9-15(14)24-2)21-22(18(19)25)17(13)10-3-5-20-6-4-10/h3-6,8-9,13,17H,7H2,1-2H3,(H2,19,25).
What are the key properties of 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide?
6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide has a molecular weight of 354.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-pyridin-4-yl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carbothioamide is sourced from PubChem (CID 56658309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).