1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate

C12H13N5O4 — CID 141062498

IUPAC1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
SMILESCC(CNc1ncccc1[N+](=O)[O-])OC(=O)c1cn[nH]c1
InChIInChI=1S/C12H13N5O4/c1-8(21-12(18)9-6-15-16-7-9)5-14-11-10(17(19)20)3-2-4-13-11/h2-4,6-8H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyXXALWSISDICRTC-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.37
Rot. Bonds6

About 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate

1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate (PubChem CID 141062498) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
PubChem CID141062498
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
SMILESCC(CNc1ncccc1[N+](=O)[O-])OC(=O)c1cn[nH]c1
InChIInChI=1S/C12H13N5O4/c1-8(21-12(18)9-6-15-16-7-9)5-14-11-10(17(19)20)3-2-4-13-11/h2-4,6-8H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyXXALWSISDICRTC-UHFFFAOYSA-N
XLogP1.37
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
The IUPAC name of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate (CID 141062498) is 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
The canonical SMILES for 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate is CC(CNc1ncccc1[N+](=O)[O-])OC(=O)c1cn[nH]c1.
What is the InChIKey of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
The InChIKey is XXALWSISDICRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-8(21-12(18)9-6-15-16-7-9)5-14-11-10(17(19)20)3-2-4-13-11/h2-4,6-8H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 141062498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).