3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide

C21H19F4N3O2 — CID 46948597

IUPAC3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCCCOc1ccc(F)cc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C21H19F4N3O2/c1-2-8-30-19-7-6-15(22)10-16(19)17-11-18(28-27-17)20(29)26-12-13-4-3-5-14(9-13)21(23,24)25/h3-7,9-11H,2,8,12H2,1H3,(H,26,29)(H,27,28)
InChIKeyJIPVYBNWLRMMJO-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.95
Rot. Bonds7

About 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide

3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 46948597) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID46948597
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCCCOc1ccc(F)cc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C21H19F4N3O2/c1-2-8-30-19-7-6-15(22)10-16(19)17-11-18(28-27-17)20(29)26-12-13-4-3-5-14(9-13)21(23,24)25/h3-7,9-11H,2,8,12H2,1H3,(H,26,29)(H,27,28)
InChIKeyJIPVYBNWLRMMJO-UHFFFAOYSA-N
XLogP4.95
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 46948597) is 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is CCCOc1ccc(F)cc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)[nH]n1.
What is the InChIKey of 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is JIPVYBNWLRMMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-2-8-30-19-7-6-15(22)10-16(19)17-11-18(28-27-17)20(29)26-12-13-4-3-5-14(9-13)21(23,24)25/h3-7,9-11H,2,8,12H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 421.39 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-propoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46948597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).