ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate

C20H22N4O2S — CID 46889157

IUPACethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)[nH]n1
InChIInChI=1S/C20H22N4O2S/c1-2-26-20(25)16-11-15(23-24-16)18-17(13-7-4-3-5-8-13)22-19(27-18)14-9-6-10-21-12-14/h6,9-13H,2-5,7-8H2,1H3,(H,23,24)
InChIKeySZJNIRZZPNXKAU-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.82
Rot. Bonds5

About ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate

ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (PubChem CID 46889157) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
PubChem CID46889157
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Nameethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)[nH]n1
InChIInChI=1S/C20H22N4O2S/c1-2-26-20(25)16-11-15(23-24-16)18-17(13-7-4-3-5-8-13)22-19(27-18)14-9-6-10-21-12-14/h6,9-13H,2-5,7-8H2,1H3,(H,23,24)
InChIKeySZJNIRZZPNXKAU-UHFFFAOYSA-N
XLogP4.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (CID 46889157) is ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)[nH]n1.
What is the InChIKey of ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The InChIKey is SZJNIRZZPNXKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-26-20(25)16-11-15(23-24-16)18-17(13-7-4-3-5-8-13)22-19(27-18)14-9-6-10-21-12-14/h6,9-13H,2-5,7-8H2,1H3,(H,23,24).
What are the key properties of ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 46889157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).