N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide

C19H13ClF5N3O2 — CID 175866434

IUPACN-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)NOc2ccc(C(F)(F)F)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C19H13ClF5N3O2/c1-28-16(10-5-3-2-4-6-10)14(15(26-28)17(21)22)18(29)27-30-13-8-7-11(9-12(13)20)19(23,24)25/h2-9,17H,1H3,(H,27,29)
InChIKeyXDSGORZMPXAIGC-UHFFFAOYSA-N
MW445.78 g/mol
LogP5.42
Rot. Bonds5

About N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide

N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide (PubChem CID 175866434) has the molecular formula C19H13ClF5N3O2 and a molecular weight of 445.78 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide
PubChem CID175866434
Molecular FormulaC19H13ClF5N3O2
Molecular Weight445.78 g/mol
Exact Mass445.06
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)NOc2ccc(C(F)(F)F)cc2Cl)c1-c1ccccc1
InChIInChI=1S/C19H13ClF5N3O2/c1-28-16(10-5-3-2-4-6-10)14(15(26-28)17(21)22)18(29)27-30-13-8-7-11(9-12(13)20)19(23,24)25/h2-9,17H,1H3,(H,27,29)
InChIKeyXDSGORZMPXAIGC-UHFFFAOYSA-N
XLogP5.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide (CID 175866434) is N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide is Cn1nc(C(F)F)c(C(=O)NOc2ccc(C(F)(F)F)cc2Cl)c1-c1ccccc1.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide?
The InChIKey is XDSGORZMPXAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3O2/c1-28-16(10-5-3-2-4-6-10)14(15(26-28)17(21)22)18(29)27-30-13-8-7-11(9-12(13)20)19(23,24)25/h2-9,17H,1H3,(H,27,29).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide?
N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide has a molecular weight of 445.78 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenoxy]-3-(difluoromethyl)-1-methyl-5-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 175866434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).