N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide

C13H11ClFN5O2 — CID 6901624

IUPACN'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)C(N)=O
InChIInChI=1S/C13H11ClFN5O2/c1-7-10(6-17-18-13(22)12(16)21)11(14)20(19-7)9-4-2-8(15)3-5-9/h2-6H,1H3,(H2,16,21)(H,18,22)/b17-6+
InChIKeyCYHVYBXIVLTXNP-UBKPWBPPSA-N
MW323.72 g/mol
LogP0.91
Rot. Bonds3

About N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide

N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide (PubChem CID 6901624) has the molecular formula C13H11ClFN5O2 and a molecular weight of 323.72 g/mol. Its IUPAC name is N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide
PubChem CID6901624
Molecular FormulaC13H11ClFN5O2
Molecular Weight323.72 g/mol
Exact Mass323.06
IUPAC NameN'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)C(N)=O
InChIInChI=1S/C13H11ClFN5O2/c1-7-10(6-17-18-13(22)12(16)21)11(14)20(19-7)9-4-2-8(15)3-5-9/h2-6H,1H3,(H2,16,21)(H,18,22)/b17-6+
InChIKeyCYHVYBXIVLTXNP-UBKPWBPPSA-N
XLogP0.91
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide?
The IUPAC name of N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide (CID 6901624) is N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide.
What is the SMILES notation for N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide?
The canonical SMILES for N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)C(N)=O.
What is the InChIKey of N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide?
The InChIKey is CYHVYBXIVLTXNP-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H11ClFN5O2/c1-7-10(6-17-18-13(22)12(16)21)11(14)20(19-7)9-4-2-8(15)3-5-9/h2-6H,1H3,(H2,16,21)(H,18,22)/b17-6+.
What are the key properties of N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide?
N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide has a molecular weight of 323.72 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxamide is sourced from PubChem (CID 6901624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).