ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate

C21H21ClN4O3 — CID 143936858

IUPACethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2c(C)nn3c(-c4ccc(C)cc4Cl)c(C)oc23)n1
InChIInChI=1S/C21H21ClN4O3/c1-6-28-21(27)17-10-12(3)25(24-17)18-13(4)23-26-19(14(5)29-20(18)26)15-8-7-11(2)9-16(15)22/h7-10H,6H2,1-5H3
InChIKeyXHZGCQXZZWSHCC-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.84
Rot. Bonds4

About ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate

ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate (PubChem CID 143936858) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate
PubChem CID143936858
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Nameethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2c(C)nn3c(-c4ccc(C)cc4Cl)c(C)oc23)n1
InChIInChI=1S/C21H21ClN4O3/c1-6-28-21(27)17-10-12(3)25(24-17)18-13(4)23-26-19(14(5)29-20(18)26)15-8-7-11(2)9-16(15)22/h7-10H,6H2,1-5H3
InChIKeyXHZGCQXZZWSHCC-UHFFFAOYSA-N
XLogP4.84
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate
CID 67212499
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
3-(2,4-dichlorophenyl)-7-[(Z)-hex-2-en-3-yl]-2,6-dimethylpyrazolo[5,1-b][1,3]oxazole
CID 59186041
N-[3-(2,4-dichlorophenyl)-6-ethyl-2-methylpyrazolo[5,1-b][1,3]oxazol-7-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 44816056
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
3-(2,4-dichlorophenyl)-2,6-dimethyl-7-[(2R)-2-methylbutyl]pyrazolo[5,1-b][1,3]oxazole
CID 143936842
ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate
CID 11369769
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate (CID 143936858) is ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2c(C)nn3c(-c4ccc(C)cc4Cl)c(C)oc23)n1.
What is the InChIKey of ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate?
The InChIKey is XHZGCQXZZWSHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-6-28-21(27)17-10-12(3)25(24-17)18-13(4)23-26-19(14(5)29-20(18)26)15-8-7-11(2)9-16(15)22/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate has a molecular weight of 412.88 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-chloro-4-methylphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 143936858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).