[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone

C18H16F4N2O5 — CID 5082977

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
SMILESCOc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)o1
InChIInChI=1S/C18H16F4N2O5/c1-27-12-4-2-3-5-13(12)28-9-10-6-7-14(29-10)16(25)24-18(26,17(21)22)8-11(23-24)15(19)20/h2-7,15,17,26H,8-9H2,1H3
InChIKeyJPKNSROXUVNHTP-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.29
Rot. Bonds7

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone (PubChem CID 5082977) has the molecular formula C18H16F4N2O5 and a molecular weight of 416.33 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
PubChem CID5082977
Molecular FormulaC18H16F4N2O5
Molecular Weight416.33 g/mol
Exact Mass416.10
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
SMILESCOc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)o1
InChIInChI=1S/C18H16F4N2O5/c1-27-12-4-2-3-5-13(12)28-9-10-6-7-14(29-10)16(25)24-18(26,17(21)22)8-11(23-24)15(19)20/h2-7,15,17,26H,8-9H2,1H3
InChIKeyJPKNSROXUVNHTP-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone (CID 5082977) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone is COc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)o1.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is JPKNSROXUVNHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O5/c1-27-12-4-2-3-5-13(12)28-9-10-6-7-14(29-10)16(25)24-18(26,17(21)22)8-11(23-24)15(19)20/h2-7,15,17,26H,8-9H2,1H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 416.33 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 5082977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).