2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

C15H13N7O2 — CID 51388483

IUPAC2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESC[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2c3ccccc3ncn2n1
InChIInChI=1S/C15H13N7O2/c1-10(7-20-8-11(6-17-20)22(23)24)14-18-15-12-4-2-3-5-13(12)16-9-21(15)19-14/h2-6,8-10H,7H2,1H3/t10-/m0/s1
InChIKeyKJRMOIYFWBRBGN-JTQLQIEISA-N
MW323.32 g/mol
LogP2.19
Rot. Bonds4

About 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 51388483) has the molecular formula C15H13N7O2 and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID51388483
Molecular FormulaC15H13N7O2
Molecular Weight323.32 g/mol
Exact Mass323.11
IUPAC Name2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESC[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2c3ccccc3ncn2n1
InChIInChI=1S/C15H13N7O2/c1-10(7-20-8-11(6-17-20)22(23)24)14-18-15-12-4-2-3-5-13(12)16-9-21(15)19-14/h2-6,8-10H,7H2,1H3/t10-/m0/s1
InChIKeyKJRMOIYFWBRBGN-JTQLQIEISA-N
XLogP2.19
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
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 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 51388483) is 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2c3ccccc3ncn2n1.
What is the InChIKey of 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is KJRMOIYFWBRBGN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13N7O2/c1-10(7-20-8-11(6-17-20)22(23)24)14-18-15-12-4-2-3-5-13(12)16-9-21(15)19-14/h2-6,8-10H,7H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 323.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 51388483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).