ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate

C26H38ClN3O2 — CID 90037463

IUPACethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)c(CC2CCCCC2)c1Cl
InChIInChI=1S/C26H38ClN3O2/c1-8-32-24(31)23-22(27)19(14-17-12-10-9-11-13-17)30(29-23)18-15-20(25(2,3)4)28-21(16-18)26(5,6)7/h15-17H,8-14H2,1-7H3
InChIKeyCJOSKLJNSHKDEQ-UHFFFAOYSA-N
MW460.06 g/mol
LogP6.82
Rot. Bonds5

About ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate

ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate (PubChem CID 90037463) has the molecular formula C26H38ClN3O2 and a molecular weight of 460.06 g/mol. Its IUPAC name is ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate
PubChem CID90037463
Molecular FormulaC26H38ClN3O2
Molecular Weight460.06 g/mol
Exact Mass459.27
IUPAC Nameethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)c(CC2CCCCC2)c1Cl
InChIInChI=1S/C26H38ClN3O2/c1-8-32-24(31)23-22(27)19(14-17-12-10-9-11-13-17)30(29-23)18-15-20(25(2,3)4)28-21(16-18)26(5,6)7/h15-17H,8-14H2,1-7H3
InChIKeyCJOSKLJNSHKDEQ-UHFFFAOYSA-N
XLogP6.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.06
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate (CID 90037463) is ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)c(CC2CCCCC2)c1Cl.
What is the InChIKey of ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is CJOSKLJNSHKDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O2/c1-8-32-24(31)23-22(27)19(14-17-12-10-9-11-13-17)30(29-23)18-15-20(25(2,3)4)28-21(16-18)26(5,6)7/h15-17H,8-14H2,1-7H3.
What are the key properties of ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate?
ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 460.06 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-(cyclohexylmethyl)-1-(2,6-ditert-butyl-4-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 90037463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).