1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H19ClF3N3O4 — CID 57458667

IUPAC1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(CC(O)COCc1ccco1)C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3O4/c1-26(10-13(28)11-30-12-14-5-4-8-31-14)19(29)17-9-18(20(22,23)24)25-27(17)16-7-3-2-6-15(16)21/h2-9,13,28H,10-12H2,1H3
InChIKeyQDTBVKXCHWIACP-UHFFFAOYSA-N
MW457.84 g/mol
LogP3.79
Rot. Bonds8

About 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 57458667) has the molecular formula C20H19ClF3N3O4 and a molecular weight of 457.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID57458667
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.84 g/mol
Exact Mass457.10
IUPAC Name1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(CC(O)COCc1ccco1)C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClF3N3O4/c1-26(10-13(28)11-30-12-14-5-4-8-31-14)19(29)17-9-18(20(22,23)24)25-27(17)16-7-3-2-6-15(16)21/h2-9,13,28H,10-12H2,1H3
InChIKeyQDTBVKXCHWIACP-UHFFFAOYSA-N
XLogP3.79
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 57458667) is 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(CC(O)COCc1ccco1)C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QDTBVKXCHWIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O4/c1-26(10-13(28)11-30-12-14-5-4-8-31-14)19(29)17-9-18(20(22,23)24)25-27(17)16-7-3-2-6-15(16)21/h2-9,13,28H,10-12H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 457.84 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 57458667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).