N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C19H13ClF5N3O2 — CID 123679328

IUPACN-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2Oc2ccc(C(F)(F)F)cc2Cl)c(C(F)F)n1
InChIInChI=1S/C19H13ClF5N3O2/c1-28-9-11(16(27-28)17(21)22)18(29)26-13-4-2-3-5-15(13)30-14-7-6-10(8-12(14)20)19(23,24)25/h2-9,17H,1H3,(H,26,29)
InChIKeyYSVSUCSNKUVUFZ-UHFFFAOYSA-N
MW445.78 g/mol
LogP6.07
Rot. Bonds5

About N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 123679328) has the molecular formula C19H13ClF5N3O2 and a molecular weight of 445.78 g/mol. Its IUPAC name is N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID123679328
Molecular FormulaC19H13ClF5N3O2
Molecular Weight445.78 g/mol
Exact Mass445.06
IUPAC NameN-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2Oc2ccc(C(F)(F)F)cc2Cl)c(C(F)F)n1
InChIInChI=1S/C19H13ClF5N3O2/c1-28-9-11(16(27-28)17(21)22)18(29)26-13-4-2-3-5-15(13)30-14-7-6-10(8-12(14)20)19(23,24)25/h2-9,17H,1H3,(H,26,29)
InChIKeyYSVSUCSNKUVUFZ-UHFFFAOYSA-N
XLogP6.07
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 ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 123679328) is N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2Oc2ccc(C(F)(F)F)cc2Cl)c(C(F)F)n1.
What is the InChIKey of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is YSVSUCSNKUVUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3O2/c1-28-9-11(16(27-28)17(21)22)18(29)26-13-4-2-3-5-15(13)30-14-7-6-10(8-12(14)20)19(23,24)25/h2-9,17H,1H3,(H,26,29).
What are the key properties of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 445.78 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 123679328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).