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

C12H13ClFN7O3 — CID 119055928

IUPAC3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C12H13ClFN7O3/c1-7-8(11(14)19(2)17-7)5-15-16-10(22)3-4-20-6-9(13)12(18-20)21(23)24/h5-6H,3-4H2,1-2H3,(H,16,22)/b15-5+
InChIKeyJGXKUFIEPAPLHZ-PJQLUOCWSA-N
MW357.73 g/mol
LogP1.17
Rot. Bonds6

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

3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 119055928) has the molecular formula C12H13ClFN7O3 and a molecular weight of 357.73 g/mol. Its IUPAC name is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID119055928
Molecular FormulaC12H13ClFN7O3
Molecular Weight357.73 g/mol
Exact Mass357.08
IUPAC Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C12H13ClFN7O3/c1-7-8(11(14)19(2)17-7)5-15-16-10(22)3-4-20-6-9(13)12(18-20)21(23)24/h5-6H,3-4H2,1-2H3,(H,16,22)/b15-5+
InChIKeyJGXKUFIEPAPLHZ-PJQLUOCWSA-N
XLogP1.17
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 51.17
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-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (CID 119055928) is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(C)c(F)c1/C=N/NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is JGXKUFIEPAPLHZ-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H13ClFN7O3/c1-7-8(11(14)19(2)17-7)5-15-16-10(22)3-4-20-6-9(13)12(18-20)21(23)24/h5-6H,3-4H2,1-2H3,(H,16,22)/b15-5+.
What are the key properties of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 357.73 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 119055928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).