1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole

C19H20N4S — CID 95918723

IUPAC1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole
SMILESCc1nn(-c2cc(SCc3ccccc3)ncn2)c2c1CCCC2
InChIInChI=1S/C19H20N4S/c1-14-16-9-5-6-10-17(16)23(22-14)18-11-19(21-13-20-18)24-12-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyJUIILTVBFWYSJW-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.14
Rot. Bonds4

About 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole

1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 95918723) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole
PubChem CID95918723
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole
SMILESCc1nn(-c2cc(SCc3ccccc3)ncn2)c2c1CCCC2
InChIInChI=1S/C19H20N4S/c1-14-16-9-5-6-10-17(16)23(22-14)18-11-19(21-13-20-18)24-12-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyJUIILTVBFWYSJW-UHFFFAOYSA-N
XLogP4.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 14155101
2-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenol
CID 105485759
4-benzylsulfanyl-6-phenylpyrimidine
CID 16876404
(3S,5S)-1-(6-benzylsulfanylpyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-3-ol
CID 125422198
2-benzylsulfanyl-5-methylpyridin-4-amine
CID 83269253
2-benzylsulfanyl-5-bromo-4-methylpyridine
CID 99717832
1-(6-benzylsulfanyl-4-methyl-3-pyridinyl)ethanamine
CID 102545480
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
4-benzylsulfanyl-1-methylimidazole
CID 19810957
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine
CID 110278168
ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate
CID 95918707
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
CID 95918645

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole (CID 95918723) is 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole is Cc1nn(-c2cc(SCc3ccccc3)ncn2)c2c1CCCC2.
What is the InChIKey of 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is JUIILTVBFWYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-14-16-9-5-6-10-17(16)23(22-14)18-11-19(21-13-20-18)24-12-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3.
What are the key properties of 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 336.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 95918723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).