(3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile

C11H16N4 — CID 99907149

IUPAC(3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile
SMILESCC1=NC(C)(C)C2=NNC(C)(C)[C@@]12C#N
InChIInChI=1S/C11H16N4/c1-7-11(6-12)8(9(2,3)13-7)14-15-10(11,4)5/h15H,1-5H3/t11-/m0/s1
InChIKeyCBAXAXINEQAVQZ-NSHDSACASA-N
MW204.28 g/mol
LogP1.49
Rot. Bonds

About (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile

(3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile (PubChem CID 99907149) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile.

Molecular Properties

Compound Name(3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile
PubChem CID99907149
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name(3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile
SMILESCC1=NC(C)(C)C2=NNC(C)(C)[C@@]12C#N
InChIInChI=1S/C11H16N4/c1-7-11(6-12)8(9(2,3)13-7)14-15-10(11,4)5/h15H,1-5H3/t11-/m0/s1
InChIKeyCBAXAXINEQAVQZ-NSHDSACASA-N
XLogP1.49
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile?
The IUPAC name of (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile (CID 99907149) is (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile.
What is the SMILES notation for (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile?
The canonical SMILES for (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile is CC1=NC(C)(C)C2=NNC(C)(C)[C@@]12C#N.
What is the InChIKey of (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile?
The InChIKey is CBAXAXINEQAVQZ-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N4/c1-7-11(6-12)8(9(2,3)13-7)14-15-10(11,4)5/h15H,1-5H3/t11-/m0/s1.
What are the key properties of (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile?
(3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile has a molecular weight of 204.28 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3,4,6,6-pentamethyl-2H-pyrrolo[3,4-c]pyrazole-3a-carbonitrile is sourced from PubChem (CID 99907149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).