3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide

C20H17F4N3O2 — CID 71796894

IUPAC3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F4N3O2/c1-27-17(10-16(26-27)12-4-8-15(21)9-5-12)19(29)25-11-18(28)13-2-6-14(7-3-13)20(22,23)24/h2-10,18,28H,11H2,1H3,(H,25,29)
InChIKeySJLGGRHWINADSY-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.71
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71796894) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID71796894
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F4N3O2/c1-27-17(10-16(26-27)12-4-8-15(21)9-5-12)19(29)25-11-18(28)13-2-6-14(7-3-13)20(22,23)24/h2-10,18,28H,11H2,1H3,(H,25,29)
InChIKeySJLGGRHWINADSY-UHFFFAOYSA-N
XLogP3.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide (CID 71796894) is 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is SJLGGRHWINADSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-27-17(10-16(26-27)12-4-8-15(21)9-5-12)19(29)25-11-18(28)13-2-6-14(7-3-13)20(22,23)24/h2-10,18,28H,11H2,1H3,(H,25,29).
What are the key properties of 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 407.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71796894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).