1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C13H13FN6O2 — CID 140666959

IUPAC1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(CF)c2COc2ccn[nH]2)c1=O
InChIInChI=1S/C13H13FN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-9(7-14)10(11)8-22-12-5-6-15-16-12/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyBZKZQWCFHUXBKK-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.74
Rot. Bonds5

About 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140666959) has the molecular formula C13H13FN6O2 and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140666959
Molecular FormulaC13H13FN6O2
Molecular Weight304.29 g/mol
Exact Mass304.11
IUPAC Name1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(CF)c2COc2ccn[nH]2)c1=O
InChIInChI=1S/C13H13FN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-9(7-14)10(11)8-22-12-5-6-15-16-12/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyBZKZQWCFHUXBKK-UHFFFAOYSA-N
XLogP0.74
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666972
1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666949
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
1-[3-cyclopropyl-5-fluoro-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723831
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-[3-ethyl-2-(pyridin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707252
1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707203
1-[3-ethyl-2-(1,3-oxazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140734483
1-[3-ethyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723864
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218

Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140666959) is 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(CF)c2COc2ccn[nH]2)c1=O.
What is the InChIKey of 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is BZKZQWCFHUXBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-9(7-14)10(11)8-22-12-5-6-15-16-12/h2-6H,7-8H2,1H3,(H,15,16).
What are the key properties of 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 304.29 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140666959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).