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

C13H12F2N6O2 — CID 140666972

IUPAC1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)F)c2COc2ccn[nH]2)c1=O
InChIInChI=1S/C13H12F2N6O2/c1-20-13(22)21(19-18-20)10-4-2-3-8(12(14)15)9(10)7-23-11-5-6-16-17-11/h2-6,12H,7H2,1H3,(H,16,17)
InChIKeyIWPMSFJMASCGNI-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.21
Rot. Bonds5

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

1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140666972) has the molecular formula C13H12F2N6O2 and a molecular weight of 322.28 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140666972
Molecular FormulaC13H12F2N6O2
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)F)c2COc2ccn[nH]2)c1=O
InChIInChI=1S/C13H12F2N6O2/c1-20-13(22)21(19-18-20)10-4-2-3-8(12(14)15)9(10)7-23-11-5-6-16-17-11/h2-6,12H,7H2,1H3,(H,16,17)
InChIKeyIWPMSFJMASCGNI-UHFFFAOYSA-N
XLogP1.21
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666959
1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666949
1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244092
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[3-cyclopropyl-5-fluoro-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723831
1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803538
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[3-ethoxy-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707195
1-[3-ethyl-2-(pyridin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707252
1-[3-(difluoromethoxy)-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723894

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140666972) is 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C(F)F)c2COc2ccn[nH]2)c1=O.
What is the InChIKey of 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is IWPMSFJMASCGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6O2/c1-20-13(22)21(19-18-20)10-4-2-3-8(12(14)15)9(10)7-23-11-5-6-16-17-11/h2-6,12H,7H2,1H3,(H,16,17).
What are the key properties of 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 322.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140666972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).