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

C14H16N4O2 — CID 153105987

IUPAC(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate
SMILESCC1(C)c2[nH]nc(N)c2CN1OC(=O)c1ccccc1
InChIInChI=1S/C14H16N4O2/c1-14(2)11-10(12(15)17-16-11)8-18(14)20-13(19)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H3,15,16,17)
InChIKeyVRZQYSXDDYHHMB-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.81
Rot. Bonds2

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

(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate (PubChem CID 153105987) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate.

Molecular Properties

Compound Name(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate
PubChem CID153105987
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate
SMILESCC1(C)c2[nH]nc(N)c2CN1OC(=O)c1ccccc1
InChIInChI=1S/C14H16N4O2/c1-14(2)11-10(12(15)17-16-11)8-18(14)20-13(19)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H3,15,16,17)
InChIKeyVRZQYSXDDYHHMB-UHFFFAOYSA-N
XLogP1.81
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate
CID 123574992
[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate
CID 123617274
ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 147348547
[2-(3-amino-1H-pyrazol-5-yl)-3-methylpiperidin-1-yl] benzoate
CID 147480135

Frequently Asked Questions

What is the IUPAC name of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate?
The IUPAC name of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate (CID 153105987) is (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate.
What is the SMILES notation for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate?
The canonical SMILES for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate is CC1(C)c2[nH]nc(N)c2CN1OC(=O)c1ccccc1.
What is the InChIKey of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate?
The InChIKey is VRZQYSXDDYHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-14(2)11-10(12(15)17-16-11)8-18(14)20-13(19)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H3,15,16,17).
What are the key properties of (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate?
(3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate has a molecular weight of 272.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl) benzoate is sourced from PubChem (CID 153105987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).