1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one

C17H22N6O2 — CID 140740332

IUPAC1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(-n3nnn(C)c3=O)cnn2C(C)(C)C)c(C)c1
InChIInChI=1S/C17H22N6O2/c1-12-8-6-7-9-15(12)25-11-14-13(10-18-23(14)17(2,3)4)22-16(24)21(5)19-20-22/h6-10H,11H2,1-5H3/i6T
InChIKeyBUUMCDJQHQBMJT-NGIXYFTOSA-N
MW344.41 g/mol
LogP1.80
Rot. Bonds4

About 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one

1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one (PubChem CID 140740332) has the molecular formula C17H22N6O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one
PubChem CID140740332
Molecular FormulaC17H22N6O2
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(-n3nnn(C)c3=O)cnn2C(C)(C)C)c(C)c1
InChIInChI=1S/C17H22N6O2/c1-12-8-6-7-9-15(12)25-11-14-13(10-18-23(14)17(2,3)4)22-16(24)21(5)19-20-22/h6-10H,11H2,1-5H3/i6T
InChIKeyBUUMCDJQHQBMJT-NGIXYFTOSA-N
XLogP1.80
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632
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-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[1-cyclopropyl-5-[(2-methyl-4-tritiophenoxy)methyl]imidazol-4-yl]-4-methyltetrazol-5-one
CID 140740317
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
CID 140740837
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one (CID 140740332) is 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(-n3nnn(C)c3=O)cnn2C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one?
The InChIKey is BUUMCDJQHQBMJT-NGIXYFTOSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12-8-6-7-9-15(12)25-11-14-13(10-18-23(14)17(2,3)4)22-16(24)21(5)19-20-22/h6-10H,11H2,1-5H3/i6T.
What are the key properties of 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one?
1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one has a molecular weight of 344.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).