1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C21H20BrClN6O2 — CID 118236373

IUPAC1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(Br)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H20BrClN6O2/c1-12-10-14(19-13(2)20(23)27(3)24-19)8-9-18(12)31-11-15-16(22)6-5-7-17(15)29-21(30)28(4)25-26-29/h5-10H,11H2,1-4H3
InChIKeyCMBWUTHVHHIRCA-UHFFFAOYSA-N
MW503.79 g/mol
LogP3.98
Rot. Bonds5

About 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118236373) has the molecular formula C21H20BrClN6O2 and a molecular weight of 503.79 g/mol. Its IUPAC name is 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118236373
Molecular FormulaC21H20BrClN6O2
Molecular Weight503.79 g/mol
Exact Mass502.05
IUPAC Name1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(Br)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H20BrClN6O2/c1-12-10-14(19-13(2)20(23)27(3)24-19)8-9-18(12)31-11-15-16(22)6-5-7-17(15)29-21(30)28(4)25-26-29/h5-10H,11H2,1-4H3
InChIKeyCMBWUTHVHHIRCA-UHFFFAOYSA-N
XLogP3.98
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.79
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methyltetrazol-5-one
CID 118290445
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236493
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367382
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236371
1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118290429
1-[3-(difluoromethoxy)-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118300665
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122413878
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118236373) is 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1c(Br)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is CMBWUTHVHHIRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN6O2/c1-12-10-14(19-13(2)20(23)27(3)24-19)8-9-18(12)31-11-15-16(22)6-5-7-17(15)29-21(30)28(4)25-26-29/h5-10H,11H2,1-4H3.
What are the key properties of 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 503.79 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).