tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate

C26H30ClN3O4 — CID 73296545

IUPACtert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccccc1-n1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O4/c1-26(2,3)34-25(31)29-15-13-20(14-16-29)33-24-17-22(18-9-11-19(27)12-10-18)30(28-24)21-7-5-6-8-23(21)32-4/h5-12,17,20H,13-16H2,1-4H3
InChIKeyNRQIYYZXZYUWFB-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.98
Rot. Bonds5

About tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate (PubChem CID 73296545) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate
PubChem CID73296545
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Nametert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccccc1-n1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O4/c1-26(2,3)34-25(31)29-15-13-20(14-16-29)33-24-17-22(18-9-11-19(27)12-10-18)30(28-24)21-7-5-6-8-23(21)32-4/h5-12,17,20H,13-16H2,1-4H3
InChIKeyNRQIYYZXZYUWFB-UHFFFAOYSA-N
XLogP5.98
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate (CID 73296545) is tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate is COc1ccccc1-n1nc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is NRQIYYZXZYUWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-26(2,3)34-25(31)29-15-13-20(14-16-29)33-24-17-22(18-9-11-19(27)12-10-18)30(28-24)21-7-5-6-8-23(21)32-4/h5-12,17,20H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 484.00 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 73296545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).