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

C21H19ClF3N3O3 — CID 60587132

IUPAC5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N3O3/c1-13-18(19(22)28(27-13)15-7-3-2-4-8-15)20(30)26-11-16(29)12-31-17-9-5-6-14(10-17)21(23,24)25/h2-10,16,29H,11-12H2,1H3,(H,26,30)
InChIKeyCNKYWDWHVOJJBP-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.02
Rot. Bonds7

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

5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 60587132) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID60587132
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19ClF3N3O3/c1-13-18(19(22)28(27-13)15-7-3-2-4-8-15)20(30)26-11-16(29)12-31-17-9-5-6-14(10-17)21(23,24)25/h2-10,16,29H,11-12H2,1H3,(H,26,30)
InChIKeyCNKYWDWHVOJJBP-UHFFFAOYSA-N
XLogP4.02
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide
CID 52746436
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1H-indazole-3-carboxamide
CID 47932682
3-ethoxy-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 47932930
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylfuran-3-carboxamide
CID 47932718
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-6-oxo-1H-pyridine-2-carboxamide
CID 99801130
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-6-oxo-1H-pyridine-2-carboxamide
CID 102563811
1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-(2-phenylethyl)urea
CID 22282753
5-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylbenzamide
CID 120625917
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]furan-2-carboxamide
CID 47932845
2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpropanamide;hydrochloride
CID 119304963
5-chloro-3-methyl-1-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 24682886

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide (CID 60587132) is 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is CNKYWDWHVOJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-13-18(19(22)28(27-13)15-7-3-2-4-8-15)20(30)26-11-16(29)12-31-17-9-5-6-14(10-17)21(23,24)25/h2-10,16,29H,11-12H2,1H3,(H,26,30).
What are the key properties of 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 453.85 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 60587132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).