ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate

C26H35N3O3 — CID 46097620

IUPACethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(CC)cc2)n(C2CCN(C(=O)C3CCCCC3)CC2)n1
InChIInChI=1S/C26H35N3O3/c1-3-19-10-12-20(13-11-19)24-18-23(26(31)32-4-2)27-29(24)22-14-16-28(17-15-22)25(30)21-8-6-5-7-9-21/h10-13,18,21-22H,3-9,14-17H2,1-2H3
InChIKeyHZESBXVBGSLYNO-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.03
Rot. Bonds6

About ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate

ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate (PubChem CID 46097620) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
PubChem CID46097620
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nameethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(CC)cc2)n(C2CCN(C(=O)C3CCCCC3)CC2)n1
InChIInChI=1S/C26H35N3O3/c1-3-19-10-12-20(13-11-19)24-18-23(26(31)32-4-2)27-29(24)22-14-16-28(17-15-22)25(30)21-8-6-5-7-9-21/h10-13,18,21-22H,3-9,14-17H2,1-2H3
InChIKeyHZESBXVBGSLYNO-UHFFFAOYSA-N
XLogP5.03
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate (CID 46097620) is ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(CC)cc2)n(C2CCN(C(=O)C3CCCCC3)CC2)n1.
What is the InChIKey of ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
The InChIKey is HZESBXVBGSLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-3-19-10-12-20(13-11-19)24-18-23(26(31)32-4-2)27-29(24)22-14-16-28(17-15-22)25(30)21-8-6-5-7-9-21/h10-13,18,21-22H,3-9,14-17H2,1-2H3.
What are the key properties of ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46097620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).