(1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate

C12H8ClF3N5O4- — CID 135550565

IUPAC(1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate
SMILESCC/C([O-])=N/c1c([N+](=O)[O-])cnn1-c1[nH]cc(C(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C12H9ClF3N5O4/c1-2-7(22)19-10-6(21(24)25)4-18-20(10)11-8(13)9(23)5(3-17-11)12(14,15)16/h3-4H,2H2,1H3,(H,17,23)(H,19,22)/p-1
InChIKeyWBIDSWQJSVMYJO-UHFFFAOYSA-M
MW378.67 g/mol
LogP1.94
Rot. Bonds4

About (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate

(1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate (PubChem CID 135550565) has the molecular formula C12H8ClF3N5O4- and a molecular weight of 378.67 g/mol. Its IUPAC name is (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate.

Molecular Properties

Compound Name(1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate
PubChem CID135550565
Molecular FormulaC12H8ClF3N5O4-
Molecular Weight378.67 g/mol
Exact Mass378.02
IUPAC Name(1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate
SMILESCC/C([O-])=N/c1c([N+](=O)[O-])cnn1-c1[nH]cc(C(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C12H9ClF3N5O4/c1-2-7(22)19-10-6(21(24)25)4-18-20(10)11-8(13)9(23)5(3-17-11)12(14,15)16/h3-4H,2H2,1H3,(H,17,23)(H,19,22)/p-1
InChIKeyWBIDSWQJSVMYJO-UHFFFAOYSA-M
XLogP1.94
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.67
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate?
The IUPAC name of (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate (CID 135550565) is (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate.
What is the SMILES notation for (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate?
The canonical SMILES for (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate is CC/C([O-])=N/c1c([N+](=O)[O-])cnn1-c1[nH]cc(C(F)(F)F)c(=O)c1Cl.
What is the InChIKey of (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate?
The InChIKey is WBIDSWQJSVMYJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9ClF3N5O4/c1-2-7(22)19-10-6(21(24)25)4-18-20(10)11-8(13)9(23)5(3-17-11)12(14,15)16/h3-4H,2H2,1H3,(H,17,23)(H,19,22)/p-1.
What are the key properties of (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate?
(1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate has a molecular weight of 378.67 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate is sourced from PubChem (CID 135550565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).