3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide

C13H17N7O3 — CID 6875189

IUPAC3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)c(C)c1/C=N/NC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N7O3/c1-9-12(10(2)18(3)17-9)7-14-16-13(21)4-5-19-8-11(6-15-19)20(22)23/h6-8H,4-5H2,1-3H3,(H,16,21)/b14-7+
InChIKeyATRILMXDUUEBEL-VGOFMYFVSA-N
MW319.33 g/mol
LogP0.68
Rot. Bonds6

About 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide

3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 6875189) has the molecular formula C13H17N7O3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID6875189
Molecular FormulaC13H17N7O3
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)c(C)c1/C=N/NC(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N7O3/c1-9-12(10(2)18(3)17-9)7-14-16-13(21)4-5-19-8-11(6-15-19)20(22)23/h6-8H,4-5H2,1-3H3,(H,16,21)/b14-7+
InChIKeyATRILMXDUUEBEL-VGOFMYFVSA-N
XLogP0.68
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide (CID 6875189) is 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(C)c(C)c1/C=N/NC(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is ATRILMXDUUEBEL-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H17N7O3/c1-9-12(10(2)18(3)17-9)7-14-16-13(21)4-5-19-8-11(6-15-19)20(22)23/h6-8H,4-5H2,1-3H3,(H,16,21)/b14-7+.
What are the key properties of 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide?
3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 319.33 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitropyrazol-1-yl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 6875189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).