1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one

C14H16N6O2 — CID 140740632

IUPAC1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2nn(C)cc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C14H16N6O2/c1-10-6-4-5-7-13(10)22-9-11-12(8-18(2)15-11)20-14(21)19(3)16-17-20/h4-8H,9H2,1-3H3/i4T
InChIKeyCAEDRTZILUOJPI-IBTRZKOZSA-N
MW302.33 g/mol
LogP0.59
Rot. Bonds4

About 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one

1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one (PubChem CID 140740632) has the molecular formula C14H16N6O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
PubChem CID140740632
Molecular FormulaC14H16N6O2
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2nn(C)cc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C14H16N6O2/c1-10-6-4-5-7-13(10)22-9-11-12(8-18(2)15-11)20-14(21)19(3)16-17-20/h4-8H,9H2,1-3H3/i4T
InChIKeyCAEDRTZILUOJPI-IBTRZKOZSA-N
XLogP0.59
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one
CID 140740332
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286
1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]tetrazol-5-one
CID 140740244
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[5-ethenyl-2-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-3-yl]-4-methyltetrazol-5-one
CID 140740822
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[1-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]imidazol-4-yl]-4-methyltetrazol-5-one
CID 140740317
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one (CID 140740632) is 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one is [3H]c1ccc(OCc2nn(C)cc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one?
The InChIKey is CAEDRTZILUOJPI-IBTRZKOZSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-10-6-4-5-7-13(10)22-9-11-12(8-18(2)15-11)20-14(21)19(3)16-17-20/h4-8H,9H2,1-3H3/i4T.
What are the key properties of 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one?
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one has a molecular weight of 302.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).