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

C19H18F4N2O4 — CID 3392444

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(C)c(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1
InChIInChI=1S/C19H18F4N2O4/c1-10-3-4-11(2)15(7-10)28-9-12-5-6-14(29-12)17(26)25-19(27,18(22)23)8-13(24-25)16(20)21/h3-7,16,18,27H,8-9H2,1-2H3
InChIKeyHSGJEOXQNIKLBG-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.90
Rot. Bonds6

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 3392444) has the molecular formula C19H18F4N2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
PubChem CID3392444
Molecular FormulaC19H18F4N2O4
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
SMILESCc1ccc(C)c(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1
InChIInChI=1S/C19H18F4N2O4/c1-10-3-4-11(2)15(7-10)28-9-12-5-6-14(29-12)17(26)25-19(27,18(22)23)8-13(24-25)16(20)21/h3-7,16,18,27H,8-9H2,1-2H3
InChIKeyHSGJEOXQNIKLBG-UHFFFAOYSA-N
XLogP3.90
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

furan-2-yl-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147093
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 3402737
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 4135632
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 4151262
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 5082977
3-(3-methoxyphenyl)-1-(5-methyl-2-furoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916647
1-(2-furoyl)-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3147107
3-methyl-1-(5-methyl-2-furoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884786
1-(5-Methylfuran-2-carbonyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3147344
[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]{5-[(3-methylphenoxy)methyl]furan-2-yl}methanone
CID 19585094
2-(7-methoxy-1-benzofuran-2-carbonyl)-5-methyl-4H-pyrazol-3-one
CID 145979540
furan-2-yl-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147084

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone (CID 3392444) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone is Cc1ccc(C)c(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is HSGJEOXQNIKLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4/c1-10-3-4-11(2)15(7-10)28-9-12-5-6-14(29-12)17(26)25-19(27,18(22)23)8-13(24-25)16(20)21/h3-7,16,18,27H,8-9H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 414.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 3392444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).