[2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone

C22H17Cl2N3O3 — CID 140993949

IUPAC[2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
SMILESCc1cc(-c2c(Cl)ccc(C(=O)c3cnn(C)c3OCc3ccccc3)c2Cl)on1
InChIInChI=1S/C22H17Cl2N3O3/c1-13-10-18(30-26-13)19-17(23)9-8-15(20(19)24)21(28)16-11-25-27(2)22(16)29-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMUZODZORYZCISO-UHFFFAOYSA-N
MW442.30 g/mol
LogP5.50
Rot. Bonds6

About [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone

[2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone (PubChem CID 140993949) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
PubChem CID140993949
Molecular FormulaC22H17Cl2N3O3
Molecular Weight442.30 g/mol
Exact Mass441.06
IUPAC Name[2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
SMILESCc1cc(-c2c(Cl)ccc(C(=O)c3cnn(C)c3OCc3ccccc3)c2Cl)on1
InChIInChI=1S/C22H17Cl2N3O3/c1-13-10-18(30-26-13)19-17(23)9-8-15(20(19)24)21(28)16-11-25-27(2)22(16)29-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyMUZODZORYZCISO-UHFFFAOYSA-N
XLogP5.50
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The IUPAC name of [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone (CID 140993949) is [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone.
What is the SMILES notation for [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The canonical SMILES for [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone is Cc1cc(-c2c(Cl)ccc(C(=O)c3cnn(C)c3OCc3ccccc3)c2Cl)on1.
What is the InChIKey of [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The InChIKey is MUZODZORYZCISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c1-13-10-18(30-26-13)19-17(23)9-8-15(20(19)24)21(28)16-11-25-27(2)22(16)29-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
[2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone has a molecular weight of 442.30 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone is sourced from PubChem (CID 140993949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).