N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

C16H22N4S — CID 56889711

IUPACN-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
SMILESCSc1cccc(CN(C)Cc2cc3n(n2)CCNC3)c1
InChIInChI=1S/C16H22N4S/c1-19(11-13-4-3-5-16(8-13)21-2)12-14-9-15-10-17-6-7-20(15)18-14/h3-5,8-9,17H,6-7,10-12H2,1-2H3
InChIKeyQHVUATFNKYOVCP-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.34
Rot. Bonds5

About N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine (PubChem CID 56889711) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
PubChem CID56889711
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
SMILESCSc1cccc(CN(C)Cc2cc3n(n2)CCNC3)c1
InChIInChI=1S/C16H22N4S/c1-19(11-13-4-3-5-16(8-13)21-2)12-14-9-15-10-17-6-7-20(15)18-14/h3-5,8-9,17H,6-7,10-12H2,1-2H3
InChIKeyQHVUATFNKYOVCP-UHFFFAOYSA-N
XLogP2.34
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
The IUPAC name of N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine (CID 56889711) is N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
The canonical SMILES for N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine is CSc1cccc(CN(C)Cc2cc3n(n2)CCNC3)c1.
What is the InChIKey of N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
The InChIKey is QHVUATFNKYOVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-19(11-13-4-3-5-16(8-13)21-2)12-14-9-15-10-17-6-7-20(15)18-14/h3-5,8-9,17H,6-7,10-12H2,1-2H3.
What are the key properties of N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine?
N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine has a molecular weight of 302.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylsulfanylphenyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine is sourced from PubChem (CID 56889711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).