(1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C16H16N4O2 — CID 57489362

IUPAC(1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C16H16N4O2/c17-15(21)14-12-8-10(12)9-19(14)16(22)11-4-1-2-5-13(11)20-7-3-6-18-20/h1-7,10,12,14H,8-9H2,(H2,17,21)/t10-,12-,14+/m1/s1
InChIKeyILORPURVEXBOEO-QKCSRTOESA-N
MW296.33 g/mol
LogP0.82
Rot. Bonds3

About (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 57489362) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID57489362
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESNC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C16H16N4O2/c17-15(21)14-12-8-10(12)9-19(14)16(22)11-4-1-2-5-13(11)20-7-3-6-18-20/h1-7,10,12,14H,8-9H2,(H2,17,21)/t10-,12-,14+/m1/s1
InChIKeyILORPURVEXBOEO-QKCSRTOESA-N
XLogP0.82
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 57489362) is (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)c1ccccc1-n1cccn1.
What is the InChIKey of (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ILORPURVEXBOEO-QKCSRTOESA-N. The full InChI is InChI=1S/C16H16N4O2/c17-15(21)14-12-8-10(12)9-19(14)16(22)11-4-1-2-5-13(11)20-7-3-6-18-20/h1-7,10,12,14H,8-9H2,(H2,17,21)/t10-,12-,14+/m1/s1.
What are the key properties of (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 57489362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).