4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine

C14H13N5S — CID 16729527

IUPAC4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1cccnc1
InChIInChI=1S/C14H13N5S/c1-2-6-20-14-12-8-18-19(13(12)16-10-17-14)9-11-4-3-5-15-7-11/h2-5,7-8,10H,1,6,9H2
InChIKeyPWGJMNRCTBSJEY-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.55
Rot. Bonds5

About 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine

4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 16729527) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID16729527
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine
SMILESC=CCSc1ncnc2c1cnn2Cc1cccnc1
InChIInChI=1S/C14H13N5S/c1-2-6-20-14-12-8-18-19(13(12)16-10-17-14)9-11-4-3-5-15-7-11/h2-5,7-8,10H,1,6,9H2
InChIKeyPWGJMNRCTBSJEY-UHFFFAOYSA-N
XLogP2.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(Pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329454
6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329467
1-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 2044932
3,3-Dimethyl-1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 2653436
4-[(1E)-(2-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}hydrazin-1-ylidene)methyl]pyridine
CID 91226622
2-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-1,3-thiazole
CID 91245989
4-{4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyridine
CID 91321549
N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
7-Ethylsulfanyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 1988312
3-[Chloro(difluoro)methyl][1,2,4]triazolo[4,3-b]pyridazin-6-yl 2-pyridinyl sulfide
CID 5165902

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine (CID 16729527) is 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine is C=CCSc1ncnc2c1cnn2Cc1cccnc1.
What is the InChIKey of 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is PWGJMNRCTBSJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-2-6-20-14-12-8-18-19(13(12)16-10-17-14)9-11-4-3-5-15-7-11/h2-5,7-8,10H,1,6,9H2.
What are the key properties of 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine?
4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 283.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).