N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine

C16H22N4O2S — CID 97405285

IUPACN,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine
SMILESCc1cccc(S(=O)(=O)N2Cc3c(CN(C)C)nn(C)c3C2)c1
InChIInChI=1S/C16H22N4O2S/c1-12-6-5-7-13(8-12)23(21,22)20-9-14-15(10-18(2)3)17-19(4)16(14)11-20/h5-8H,9-11H2,1-4H3
InChIKeyBNNWXRPOSFAHDI-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.49
Rot. Bonds4

About N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine

N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine (PubChem CID 97405285) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine
PubChem CID97405285
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine
SMILESCc1cccc(S(=O)(=O)N2Cc3c(CN(C)C)nn(C)c3C2)c1
InChIInChI=1S/C16H22N4O2S/c1-12-6-5-7-13(8-12)23(21,22)20-9-14-15(10-18(2)3)17-19(4)16(14)11-20/h5-8H,9-11H2,1-4H3
InChIKeyBNNWXRPOSFAHDI-UHFFFAOYSA-N
XLogP1.49
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine (CID 97405285) is N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine is Cc1cccc(S(=O)(=O)N2Cc3c(CN(C)C)nn(C)c3C2)c1.
What is the InChIKey of N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine?
The InChIKey is BNNWXRPOSFAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-6-5-7-13(8-12)23(21,22)20-9-14-15(10-18(2)3)17-19(4)16(14)11-20/h5-8H,9-11H2,1-4H3.
What are the key properties of N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine?
N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine has a molecular weight of 334.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[1-methyl-5-(3-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]methanamine is sourced from PubChem (CID 97405285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).