(5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C13H17N7O — CID 168678797

IUPAC(5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3C(c4nn[nH]n4)[C@@H]3C2)n[nH]1
InChIInChI=1S/C13H17N7O/c1-6(2)9-3-10(15-14-9)13(21)20-4-7-8(5-20)11(7)12-16-18-19-17-12/h3,6-8,11H,4-5H2,1-2H3,(H,14,15)(H,16,17,18,19)/t7-,8+,11?
InChIKeyBEDOONDXYRCODZ-OQJHAAMPSA-N
MW287.33 g/mol
LogP0.53
Rot. Bonds3

About (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone

(5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 168678797) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name(5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID168678797
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name(5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3C(c4nn[nH]n4)[C@@H]3C2)n[nH]1
InChIInChI=1S/C13H17N7O/c1-6(2)9-3-10(15-14-9)13(21)20-4-7-8(5-20)11(7)12-16-18-19-17-12/h3,6-8,11H,4-5H2,1-2H3,(H,14,15)(H,16,17,18,19)/t7-,8+,11?
InChIKeyBEDOONDXYRCODZ-OQJHAAMPSA-N
XLogP0.53
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 168678797) is (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is CC(C)c1cc(C(=O)N2C[C@@H]3C(c4nn[nH]n4)[C@@H]3C2)n[nH]1.
What is the InChIKey of (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is BEDOONDXYRCODZ-OQJHAAMPSA-N. The full InChI is InChI=1S/C13H17N7O/c1-6(2)9-3-10(15-14-9)13(21)20-4-7-8(5-20)11(7)12-16-18-19-17-12/h3,6-8,11H,4-5H2,1-2H3,(H,14,15)(H,16,17,18,19)/t7-,8+,11?.
What are the key properties of (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
(5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 287.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-1H-pyrazol-3-yl)-[(1R,5S)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 168678797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).