1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C23H14Cl3FN4O5 — CID 19268741

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H14Cl3FN4O5/c24-13-1-4-22(19(26)7-13)36-17-9-14(8-15(10-17)31(33)34)28-23(32)21-5-6-30(29-21)12-35-16-2-3-20(27)18(25)11-16/h1-11H,12H2,(H,28,32)
InChIKeyLHBFNTLSCAZZEI-UHFFFAOYSA-N
MW551.75 g/mol
LogP6.97
Rot. Bonds8

About 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19268741) has the molecular formula C23H14Cl3FN4O5 and a molecular weight of 551.75 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19268741
Molecular FormulaC23H14Cl3FN4O5
Molecular Weight551.75 g/mol
Exact Mass550.00
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H14Cl3FN4O5/c24-13-1-4-22(19(26)7-13)36-17-9-14(8-15(10-17)31(33)34)28-23(32)21-5-6-30(29-21)12-35-16-2-3-20(27)18(25)11-16/h1-11H,12H2,(H,28,32)
InChIKeyLHBFNTLSCAZZEI-UHFFFAOYSA-N
XLogP6.97
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19268741) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is LHBFNTLSCAZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3FN4O5/c24-13-1-4-22(19(26)7-13)36-17-9-14(8-15(10-17)31(33)34)28-23(32)21-5-6-30(29-21)12-35-16-2-3-20(27)18(25)11-16/h1-11H,12H2,(H,28,32).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 551.75 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).