3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide

C19H17N5OS — CID 172615385

IUPAC3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide
SMILESCOCc1nn2c(C(=S)NC3Cc4ccccc4C3)ccnc2c1C#N
InChIInChI=1S/C19H17N5OS/c1-25-11-16-15(10-20)18-21-7-6-17(24(18)23-16)19(26)22-14-8-12-4-2-3-5-13(12)9-14/h2-7,14H,8-9,11H2,1H3,(H,22,26)
InChIKeyUBQZLUCXFHQCGQ-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.18
Rot. Bonds4

About 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide

3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide (PubChem CID 172615385) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide.

Molecular Properties

Compound Name3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide
PubChem CID172615385
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide
SMILESCOCc1nn2c(C(=S)NC3Cc4ccccc4C3)ccnc2c1C#N
InChIInChI=1S/C19H17N5OS/c1-25-11-16-15(10-20)18-21-7-6-17(24(18)23-16)19(26)22-14-8-12-4-2-3-5-13(12)9-14/h2-7,14H,8-9,11H2,1H3,(H,22,26)
InChIKeyUBQZLUCXFHQCGQ-UHFFFAOYSA-N
XLogP2.18
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide?
The IUPAC name of 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide (CID 172615385) is 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide.
What is the SMILES notation for 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide?
The canonical SMILES for 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide is COCc1nn2c(C(=S)NC3Cc4ccccc4C3)ccnc2c1C#N.
What is the InChIKey of 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide?
The InChIKey is UBQZLUCXFHQCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-25-11-16-15(10-20)18-21-7-6-17(24(18)23-16)19(26)22-14-8-12-4-2-3-5-13(12)9-14/h2-7,14H,8-9,11H2,1H3,(H,22,26).
What are the key properties of 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide?
3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide has a molecular weight of 363.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2,3-dihydro-1H-inden-2-yl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-7-carbothioamide is sourced from PubChem (CID 172615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).