N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide

C17H13ClN4O3 — CID 1225528

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c18-14-5-1-12(2-6-14)10-21-11-15(9-19-21)20-17(23)13-3-7-16(8-4-13)22(24)25/h1-9,11H,10H2,(H,20,23)
InChIKeyWSLRXBMCHRHMFD-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.75
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide (PubChem CID 1225528) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
PubChem CID1225528
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c18-14-5-1-12(2-6-14)10-21-11-15(9-19-21)20-17(23)13-3-7-16(8-4-13)22(24)25/h1-9,11H,10H2,(H,20,23)
InChIKeyWSLRXBMCHRHMFD-UHFFFAOYSA-N
XLogP3.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide (CID 1225528) is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide is O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The InChIKey is WSLRXBMCHRHMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-14-5-1-12(2-6-14)10-21-11-15(9-19-21)20-17(23)13-3-7-16(8-4-13)22(24)25/h1-9,11H,10H2,(H,20,23).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide has a molecular weight of 356.77 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 1225528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).