1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C19H18F2N4O3 — CID 90262085

IUPAC1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2COc2ccc(O)cc2C(F)F)c1=O
InChIInChI=1S/C19H18F2N4O3/c1-24-19(27)25(23-22-24)16-4-2-3-13(11-5-6-11)15(16)10-28-17-8-7-12(26)9-14(17)18(20)21/h2-4,7-9,11,18,26H,5-6,10H2,1H3
InChIKeyIQUSOSCENDGGSJ-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 90262085) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID90262085
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2COc2ccc(O)cc2C(F)F)c1=O
InChIInChI=1S/C19H18F2N4O3/c1-24-19(27)25(23-22-24)16-4-2-3-13(11-5-6-11)15(16)10-28-17-8-7-12(26)9-14(17)18(20)21/h2-4,7-9,11,18,26H,5-6,10H2,1H3
InChIKeyIQUSOSCENDGGSJ-UHFFFAOYSA-N
XLogP3.07
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90261994
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262001
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262012
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262021
1-[2-[(2-Fluoro-4-hydroxyphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262051
1-[2-[[4-Hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 90262066
1-[2-[[4-Hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
1-[2-[[2-(Difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262075
1-[2-[(4-Hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 90262079
1-[2-[(2-Fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262081
1-[2-[(2-Ethyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 90262083
1-[3-cyclopropyl-2-[[2-fluoro-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262086

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 90262085) is 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C3CC3)c2COc2ccc(O)cc2C(F)F)c1=O.
What is the InChIKey of 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is IQUSOSCENDGGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-24-19(27)25(23-22-24)16-4-2-3-13(11-5-6-11)15(16)10-28-17-8-7-12(26)9-14(17)18(20)21/h2-4,7-9,11,18,26H,5-6,10H2,1H3.
What are the key properties of 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 388.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).