2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide

C18H15ClN4O3 — CID 16613767

IUPAC2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClN4O3/c19-17-10-15(23(25)26)6-7-16(17)18(24)20-9-8-13-11-21-22(12-13)14-4-2-1-3-5-14/h1-7,10-12H,8-9H2,(H,20,24)
InChIKeyXABHXCLPHGFLEQ-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.41
Rot. Bonds6

About 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide

2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide (PubChem CID 16613767) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
PubChem CID16613767
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H15ClN4O3/c19-17-10-15(23(25)26)6-7-16(17)18(24)20-9-8-13-11-21-22(12-13)14-4-2-1-3-5-14/h1-7,10-12H,8-9H2,(H,20,24)
InChIKeyXABHXCLPHGFLEQ-UHFFFAOYSA-N
XLogP3.41
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.41
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

5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 55517730
2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000473
2-chloro-5-(dimethylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000628
(E)-3-(3-nitrophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]prop-2-enamide
CID 134000558
2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55505479
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 131904380
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
6-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 16613764
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000560
2-methyl-5-(methylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55504805

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide (CID 16613767) is 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide is O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is XABHXCLPHGFLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-17-10-15(23(25)26)6-7-16(17)18(24)20-9-8-13-11-21-22(12-13)14-4-2-1-3-5-14/h1-7,10-12H,8-9H2,(H,20,24).
What are the key properties of 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 370.80 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 16613767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).