(1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one

C14H15N7O3 — CID 162520148

IUPAC(1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1N)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H15N7O3/c1-7(20-6-9(3-17-20)21(23)24)11-4-16-14(18-12(11)15)19-5-8-2-10(8)13(19)22/h3-4,6-8,10H,2,5H2,1H3,(H2,15,16,18)/t7?,8-,10-/m1/s1
InChIKeyDFKGIGNJWGDUEV-JDOFKEMOSA-N
MW329.32 g/mol
LogP0.76
Rot. Bonds4

About (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one

(1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 162520148) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID162520148
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1N)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H15N7O3/c1-7(20-6-9(3-17-20)21(23)24)11-4-16-14(18-12(11)15)19-5-8-2-10(8)13(19)22/h3-4,6-8,10H,2,5H2,1H3,(H2,15,16,18)/t7?,8-,10-/m1/s1
InChIKeyDFKGIGNJWGDUEV-JDOFKEMOSA-N
XLogP0.76
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one (CID 162520148) is (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one is CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1N)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is DFKGIGNJWGDUEV-JDOFKEMOSA-N. The full InChI is InChI=1S/C14H15N7O3/c1-7(20-6-9(3-17-20)21(23)24)11-4-16-14(18-12(11)15)19-5-8-2-10(8)13(19)22/h3-4,6-8,10H,2,5H2,1H3,(H2,15,16,18)/t7?,8-,10-/m1/s1.
What are the key properties of (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 329.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-amino-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 162520148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).