5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide

C15H10F9N3O2 — CID 134607242

IUPAC5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1OC(F)(F)[C@H](F)C(F)(F)F)c1cn[nH]c1C(F)F
InChIInChI=1S/C15H10F9N3O2/c16-7-2-1-6(4-25-12(28)8-5-26-27-10(8)11(17)18)9(3-7)29-15(23,24)13(19)14(20,21)22/h1-3,5,11,13H,4H2,(H,25,28)(H,26,27)/t13-/m1/s1
InChIKeyYROBBTBEWQRKSB-CYBMUJFWSA-N
MW435.25 g/mol
LogP4.29
Rot. Bonds7

About 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide

5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 134607242) has the molecular formula C15H10F9N3O2 and a molecular weight of 435.25 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID134607242
Molecular FormulaC15H10F9N3O2
Molecular Weight435.25 g/mol
Exact Mass435.06
IUPAC Name5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1OC(F)(F)[C@H](F)C(F)(F)F)c1cn[nH]c1C(F)F
InChIInChI=1S/C15H10F9N3O2/c16-7-2-1-6(4-25-12(28)8-5-26-27-10(8)11(17)18)9(3-7)29-15(23,24)13(19)14(20,21)22/h1-3,5,11,13H,4H2,(H,25,28)(H,26,27)/t13-/m1/s1
InChIKeyYROBBTBEWQRKSB-CYBMUJFWSA-N
XLogP4.29
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 134607242) is 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1ccc(F)cc1OC(F)(F)[C@H](F)C(F)(F)F)c1cn[nH]c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is YROBBTBEWQRKSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H10F9N3O2/c16-7-2-1-6(4-25-12(28)8-5-26-27-10(8)11(17)18)9(3-7)29-15(23,24)13(19)14(20,21)22/h1-3,5,11,13H,4H2,(H,25,28)(H,26,27)/t13-/m1/s1.
What are the key properties of 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide?
5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 435.25 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[[4-fluoro-2-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 134607242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).