(2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

C16H19N5O — CID 100750962

IUPAC(2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
SMILESCn1nccc1C(=O)N1[C@@H]2CC[C@@H]1C=C(c1ccnn1C)C2
InChIInChI=1S/C16H19N5O/c1-19-14(5-7-17-19)11-9-12-3-4-13(10-11)21(12)16(22)15-6-8-18-20(15)2/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyJPNYWKIRZKTVMN-CHWSQXEVSA-N
MW297.36 g/mol
LogP1.61
Rot. Bonds2

About (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

(2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (PubChem CID 100750962) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
PubChem CID100750962
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name(2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
SMILESCn1nccc1C(=O)N1[C@@H]2CC[C@@H]1C=C(c1ccnn1C)C2
InChIInChI=1S/C16H19N5O/c1-19-14(5-7-17-19)11-9-12-3-4-13(10-11)21(12)16(22)15-6-8-18-20(15)2/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyJPNYWKIRZKTVMN-CHWSQXEVSA-N
XLogP1.61
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (CID 100750962) is (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is Cn1nccc1C(=O)N1[C@@H]2CC[C@@H]1C=C(c1ccnn1C)C2.
What is the InChIKey of (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
The InChIKey is JPNYWKIRZKTVMN-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19N5O/c1-19-14(5-7-17-19)11-9-12-3-4-13(10-11)21(12)16(22)15-6-8-18-20(15)2/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
(2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone has a molecular weight of 297.36 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-[(1R,5R)-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is sourced from PubChem (CID 100750962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).