(5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C18H22N6O — CID 72915544

IUPAC(5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H22N6O/c25-17(16-8-15(21-22-16)13-3-4-13)24-10-12-2-5-14(24)11-23(9-12)18-19-6-1-7-20-18/h1,6-8,12-14H,2-5,9-11H2,(H,21,22)/t12-,14+/m0/s1
InChIKeyJSLYHDHQYBNXGN-GXTWGEPZSA-N
MW338.41 g/mol
LogP1.82
Rot. Bonds3

About (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72915544) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72915544
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name(5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H22N6O/c25-17(16-8-15(21-22-16)13-3-4-13)24-10-12-2-5-14(24)11-23(9-12)18-19-6-1-7-20-18/h1,6-8,12-14H,2-5,9-11H2,(H,21,22)/t12-,14+/m0/s1
InChIKeyJSLYHDHQYBNXGN-GXTWGEPZSA-N
XLogP1.82
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72915544) is (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is JSLYHDHQYBNXGN-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H22N6O/c25-17(16-8-15(21-22-16)13-3-4-13)24-10-12-2-5-14(24)11-23(9-12)18-19-6-1-7-20-18/h1,6-8,12-14H,2-5,9-11H2,(H,21,22)/t12-,14+/m0/s1.
What are the key properties of (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 338.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72915544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).