3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline

C13H16N4 — CID 105485921

IUPAC3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline
SMILESCc1nn(-c2cccc(N)c2)c2c1CN(C)C2
InChIInChI=1S/C13H16N4/c1-9-12-7-16(2)8-13(12)17(15-9)11-5-3-4-10(14)6-11/h3-6H,7-8,14H2,1-2H3
InChIKeyBPUUUVNCJWASNI-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.71
Rot. Bonds1

About 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline

3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline (PubChem CID 105485921) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline.

Molecular Properties

Compound Name3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline
PubChem CID105485921
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline
SMILESCc1nn(-c2cccc(N)c2)c2c1CN(C)C2
InChIInChI=1S/C13H16N4/c1-9-12-7-16(2)8-13(12)17(15-9)11-5-3-4-10(14)6-11/h3-6H,7-8,14H2,1-2H3
InChIKeyBPUUUVNCJWASNI-UHFFFAOYSA-N
XLogP1.71
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl)aniline
CID 105485912
5-methyl-2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-amine
CID 83862460
1,3,5-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 118491671
methyl 3-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoate
CID 82585693
3-(5-methylpyrazol-1-yl)aniline
CID 43154912
5-methyl-1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carbonitrile
CID 105481958
3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)aniline
CID 130865447
1-(3-aminophenyl)-4-methyltetrazol-5-one
CID 58287216
3-(4-methyl-2-methylidenepiperazin-1-yl)aniline
CID 89382689
1-(3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 84647418
3-(2,5-dimethylpyrrol-1-yl)aniline
CID 648465
3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
CID 105481976

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
The IUPAC name of 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline (CID 105485921) is 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline.
What is the SMILES notation for 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
The canonical SMILES for 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline is Cc1nn(-c2cccc(N)c2)c2c1CN(C)C2.
What is the InChIKey of 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
The InChIKey is BPUUUVNCJWASNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-9-12-7-16(2)8-13(12)17(15-9)11-5-3-4-10(14)6-11/h3-6H,7-8,14H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline has a molecular weight of 228.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline is sourced from PubChem (CID 105485921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).