4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile

C13H13N5O2 — CID 70656286

IUPAC4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile
SMILESC[C@H](N)Cn1ccc(-c2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N5O2/c1-9(15)8-17-5-4-12(16-17)10-2-3-11(7-14)13(6-10)18(19)20/h2-6,9H,8,15H2,1H3/t9-/m0/s1
InChIKeyPSTSGBSKLGERMY-VIFPVBQESA-N
MW271.28 g/mol
LogP1.68
Rot. Bonds4

About 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile

4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile (PubChem CID 70656286) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile
PubChem CID70656286
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile
SMILESC[C@H](N)Cn1ccc(-c2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N5O2/c1-9(15)8-17-5-4-12(16-17)10-2-3-11(7-14)13(6-10)18(19)20/h2-6,9H,8,15H2,1H3/t9-/m0/s1
InChIKeyPSTSGBSKLGERMY-VIFPVBQESA-N
XLogP1.68
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile?
The IUPAC name of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile (CID 70656286) is 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile is C[C@H](N)Cn1ccc(-c2ccc(C#N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile?
The InChIKey is PSTSGBSKLGERMY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N5O2/c1-9(15)8-17-5-4-12(16-17)10-2-3-11(7-14)13(6-10)18(19)20/h2-6,9H,8,15H2,1H3/t9-/m0/s1.
What are the key properties of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile?
4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 70656286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).