4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide

C17H12ClFN4O3 — CID 19404995

IUPAC4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O3/c18-14-5-4-12(9-15(14)23(25)26)17(24)20-16-6-7-22(21-16)10-11-2-1-3-13(19)8-11/h1-9H,10H2,(H,20,21,24)
InChIKeyIYQGZJBHDOFIMB-UHFFFAOYSA-N
MW374.76 g/mol
LogP3.88
Rot. Bonds5

About 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide

4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 19404995) has the molecular formula C17H12ClFN4O3 and a molecular weight of 374.76 g/mol. Its IUPAC name is 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID19404995
Molecular FormulaC17H12ClFN4O3
Molecular Weight374.76 g/mol
Exact Mass374.06
IUPAC Name4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O3/c18-14-5-4-12(9-15(14)23(25)26)17(24)20-16-6-7-22(21-16)10-11-2-1-3-13(19)8-11/h1-9H,10H2,(H,20,21,24)
InChIKeyIYQGZJBHDOFIMB-UHFFFAOYSA-N
XLogP3.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 53.88
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 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide (CID 19404995) is 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide is O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is IYQGZJBHDOFIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O3/c18-14-5-4-12(9-15(14)23(25)26)17(24)20-16-6-7-22(21-16)10-11-2-1-3-13(19)8-11/h1-9H,10H2,(H,20,21,24).
What are the key properties of 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 374.76 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 19404995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).