N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide

C17H10Cl2F2N4O4 — CID 4867421

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccnn1C(F)F
InChIInChI=1S/C17H10Cl2F2N4O4/c18-9-1-2-15(13(19)5-9)29-12-7-10(6-11(8-12)25(27)28)23-16(26)14-3-4-22-24(14)17(20)21/h1-8,17H,(H,23,26)
InChIKeyBRBLQQOZTSRNQI-UHFFFAOYSA-N
MW443.19 g/mol
LogP5.54
Rot. Bonds6

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4867421) has the molecular formula C17H10Cl2F2N4O4 and a molecular weight of 443.19 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4867421
Molecular FormulaC17H10Cl2F2N4O4
Molecular Weight443.19 g/mol
Exact Mass442.00
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccnn1C(F)F
InChIInChI=1S/C17H10Cl2F2N4O4/c18-9-1-2-15(13(19)5-9)29-12-7-10(6-11(8-12)25(27)28)23-16(26)14-3-4-22-24(14)17(20)21/h1-8,17H,(H,23,26)
InChIKeyBRBLQQOZTSRNQI-UHFFFAOYSA-N
XLogP5.54
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.19
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide (CID 4867421) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccnn1C(F)F.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is BRBLQQOZTSRNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N4O4/c18-9-1-2-15(13(19)5-9)29-12-7-10(6-11(8-12)25(27)28)23-16(26)14-3-4-22-24(14)17(20)21/h1-8,17H,(H,23,26).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 443.19 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4867421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).