5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole

C21H23ClN2O4 — CID 68709463

IUPAC5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole
SMILESCOCOc1cc(Oc2c(C)c(C)nn2C)c(Cl)cc1COc1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-14-15(2)23-24(3)21(14)28-20-11-19(27-13-25-4)16(10-18(20)22)12-26-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3
InChIKeyQPZXBTLZLBNOSZ-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.04
Rot. Bonds8

About 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole

5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole (PubChem CID 68709463) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole.

Molecular Properties

Compound Name5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole
PubChem CID68709463
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole
SMILESCOCOc1cc(Oc2c(C)c(C)nn2C)c(Cl)cc1COc1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-14-15(2)23-24(3)21(14)28-20-11-19(27-13-25-4)16(10-18(20)22)12-26-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3
InChIKeyQPZXBTLZLBNOSZ-UHFFFAOYSA-N
XLogP5.04
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-chloro-2-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68709337
methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
CID 91457448
(2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68711597
2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid
CID 68712683
(2S)-2-[2-chloro-4-methyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68713000
2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine
CID 68710504
2-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-N'-hydroxyethanimidamide
CID 87545103
5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole
CID 68710313
(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
CID 68714908
3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid
CID 68712146
(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 87545655
4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
CID 28964659

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole?
The IUPAC name of 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole (CID 68709463) is 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole.
What is the SMILES notation for 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole?
The canonical SMILES for 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole is COCOc1cc(Oc2c(C)c(C)nn2C)c(Cl)cc1COc1ccccc1.
What is the InChIKey of 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole?
The InChIKey is QPZXBTLZLBNOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14-15(2)23-24(3)21(14)28-20-11-19(27-13-25-4)16(10-18(20)22)12-26-17-8-6-5-7-9-17/h5-11H,12-13H2,1-4H3.
What are the key properties of 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole?
5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole has a molecular weight of 402.88 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole is sourced from PubChem (CID 68709463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).