ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate

C22H22N4O3 — CID 42601287

IUPACethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C22H22N4O3/c1-3-28-22(27)21-12-20(18-9-5-4-7-15(18)2)24-26(21)14-17-11-19(25-29-17)16-8-6-10-23-13-16/h4-10,12-13,17H,3,11,14H2,1-2H3
InChIKeyLQKQBSPMQXAQRV-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.62
Rot. Bonds6

About ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate

ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate (PubChem CID 42601287) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
PubChem CID42601287
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C22H22N4O3/c1-3-28-22(27)21-12-20(18-9-5-4-7-15(18)2)24-26(21)14-17-11-19(25-29-17)16-8-6-10-23-13-16/h4-10,12-13,17H,3,11,14H2,1-2H3
InChIKeyLQKQBSPMQXAQRV-UHFFFAOYSA-N
XLogP3.62
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate (CID 42601287) is ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2C)nn1CC1CC(c2cccnc2)=NO1.
What is the InChIKey of ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
The InChIKey is LQKQBSPMQXAQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-28-22(27)21-12-20(18-9-5-4-7-15(18)2)24-26(21)14-17-11-19(25-29-17)16-8-6-10-23-13-16/h4-10,12-13,17H,3,11,14H2,1-2H3.
What are the key properties of ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate?
ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 42601287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).