2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

C14H14ClN5O3 — CID 6153464

IUPAC2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1nc([N+](=O)[O-])cc1C)=N/NC(=O)c1ccccc1Cl
InChIInChI=1S/C14H14ClN5O3/c1-9(8-19-10(2)7-13(18-19)20(22)23)16-17-14(21)11-5-3-4-6-12(11)15/h3-7H,8H2,1-2H3,(H,17,21)/b16-9-
InChIKeyMXIGUEHPVFXSQF-SXGWCWSVSA-N
MW335.75 g/mol
LogP2.56
Rot. Bonds5

About 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 6153464) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID6153464
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1nc([N+](=O)[O-])cc1C)=N/NC(=O)c1ccccc1Cl
InChIInChI=1S/C14H14ClN5O3/c1-9(8-19-10(2)7-13(18-19)20(22)23)16-17-14(21)11-5-3-4-6-12(11)15/h3-7H,8H2,1-2H3,(H,17,21)/b16-9-
InChIKeyMXIGUEHPVFXSQF-SXGWCWSVSA-N
XLogP2.56
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (CID 6153464) is 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is C/C(Cn1nc([N+](=O)[O-])cc1C)=N/NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is MXIGUEHPVFXSQF-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c1-9(8-19-10(2)7-13(18-19)20(22)23)16-17-14(21)11-5-3-4-6-12(11)15/h3-7H,8H2,1-2H3,(H,17,21)/b16-9-.
What are the key properties of 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 335.75 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 6153464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).