5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

C20H23ClN4O3 — CID 24790161

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)cc(C)c1Cl
InChIInChI=1S/C20H23ClN4O3/c1-13-7-16(8-14(2)19(13)21)27-12-17-9-18(23-28-17)20(26)24(3)6-5-15-10-22-25(4)11-15/h7-11H,5-6,12H2,1-4H3
InChIKeyBIAJLXXEGBCVNS-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.57
Rot. Bonds7

About 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 24790161) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
PubChem CID24790161
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)cc(C)c1Cl
InChIInChI=1S/C20H23ClN4O3/c1-13-7-16(8-14(2)19(13)21)27-12-17-9-18(23-28-17)20(26)24(3)6-5-15-10-22-25(4)11-15/h7-11H,5-6,12H2,1-4H3
InChIKeyBIAJLXXEGBCVNS-UHFFFAOYSA-N
XLogP3.57
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide (CID 24790161) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide is Cc1cc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)cc(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BIAJLXXEGBCVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13-7-16(8-14(2)19(13)21)27-12-17-9-18(23-28-17)20(26)24(3)6-5-15-10-22-25(4)11-15/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24790161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).