2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C19H26N4S — CID 56911890

IUPAC2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
SMILESCc1ccc(SC2CCN(Cc3cc4n(n3)CCNC4)CC2)cc1
InChIInChI=1S/C19H26N4S/c1-15-2-4-18(5-3-15)24-19-6-9-22(10-7-19)14-16-12-17-13-20-8-11-23(17)21-16/h2-5,12,19-20H,6-11,13-14H2,1H3
InChIKeyZRZWYHJWZNBTRV-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.05
Rot. Bonds4

About 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 56911890) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
PubChem CID56911890
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
SMILESCc1ccc(SC2CCN(Cc3cc4n(n3)CCNC4)CC2)cc1
InChIInChI=1S/C19H26N4S/c1-15-2-4-18(5-3-15)24-19-6-9-22(10-7-19)14-16-12-17-13-20-8-11-23(17)21-16/h2-5,12,19-20H,6-11,13-14H2,1H3
InChIKeyZRZWYHJWZNBTRV-UHFFFAOYSA-N
XLogP3.05
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 56911890) is 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is Cc1ccc(SC2CCN(Cc3cc4n(n3)CCNC4)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The InChIKey is ZRZWYHJWZNBTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S/c1-15-2-4-18(5-3-15)24-19-6-9-22(10-7-19)14-16-12-17-13-20-8-11-23(17)21-16/h2-5,12,19-20H,6-11,13-14H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 342.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 56911890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).