3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide

C12H11ClN4O3 — CID 82781184

IUPAC3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
SMILESCCn1cc(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cn1
InChIInChI=1S/C12H11ClN4O3/c1-2-16-7-9(6-14-16)15-12(18)8-3-4-11(17(19)20)10(13)5-8/h3-7H,2H2,1H3,(H,15,18)
InChIKeyZOEHVADXCRNKSW-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.72
Rot. Bonds4

About 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide

3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide (PubChem CID 82781184) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
PubChem CID82781184
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
SMILESCCn1cc(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cn1
InChIInChI=1S/C12H11ClN4O3/c1-2-16-7-9(6-14-16)15-12(18)8-3-4-11(17(19)20)10(13)5-8/h3-7H,2H2,1H3,(H,15,18)
InChIKeyZOEHVADXCRNKSW-UHFFFAOYSA-N
XLogP2.72
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(1-ethylpyrazol-4-yl)-4-hydroxybenzamide
CID 43429927
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
2-chloro-N-(1-ethylpyrazol-4-yl)pyridine-4-carboxamide
CID 35277482
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622132
4-amino-N-(1-ethylpyrazol-4-yl)benzamide
CID 43543193
3-amino-N-(1-ethylpyrazol-4-yl)-4-methylbenzamide
CID 43543182
3-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 82776170
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide (CID 82781184) is 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide is CCn1cc(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cn1.
What is the InChIKey of 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide?
The InChIKey is ZOEHVADXCRNKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-16-7-9(6-14-16)15-12(18)8-3-4-11(17(19)20)10(13)5-8/h3-7H,2H2,1H3,(H,15,18).
What are the key properties of 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide?
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 82781184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).