1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one

C21H20F2N4O2 — CID 140803799

IUPAC1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3(F)F)c2COc2ccccc2C2CC2)c1=O
InChIInChI=1S/C21H20F2N4O2/c1-26-20(28)27(25-24-26)18-7-4-6-15(17-11-21(17,22)23)16(18)12-29-19-8-3-2-5-14(19)13-9-10-13/h2-8,13,17H,9-12H2,1H3
InChIKeyRWCFWOGAGBTHET-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.55
Rot. Bonds6

About 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one

1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140803799) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140803799
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3(F)F)c2COc2ccccc2C2CC2)c1=O
InChIInChI=1S/C21H20F2N4O2/c1-26-20(28)27(25-24-26)18-7-4-6-15(17-11-21(17,22)23)16(18)12-29-19-8-3-2-5-14(19)13-9-10-13/h2-8,13,17H,9-12H2,1H3
InChIKeyRWCFWOGAGBTHET-UHFFFAOYSA-N
XLogP3.55
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140804002
1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803930
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209
1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 126615595
1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 123342124
1-[3-cyclopropyl-2-[[2-methyl-4-(3-methyl-2-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367342
1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121449841
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118480852

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one (CID 140803799) is 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C3CC3(F)F)c2COc2ccccc2C2CC2)c1=O.
What is the InChIKey of 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is RWCFWOGAGBTHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-26-20(28)27(25-24-26)18-7-4-6-15(17-11-21(17,22)23)16(18)12-29-19-8-3-2-5-14(19)13-9-10-13/h2-8,13,17H,9-12H2,1H3.
What are the key properties of 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 398.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).