tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

C21H29N3O4 — CID 3578704

IUPACtert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(25)24-10-8-14(9-11-24)17-13-18(23-22-17)16-12-15(26-4)6-7-19(16)27-5/h6-7,12-14H,8-11H2,1-5H3,(H,22,23)
InChIKeyPAVNRYHGSYWSPV-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 3578704) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID3578704
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(25)24-10-8-14(9-11-24)17-13-18(23-22-17)16-12-15(26-4)6-7-19(16)27-5/h6-7,12-14H,8-11H2,1-5H3,(H,22,23)
InChIKeyPAVNRYHGSYWSPV-UHFFFAOYSA-N
XLogP4.21
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 3578704) is tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(OC)c(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)c1.
What is the InChIKey of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PAVNRYHGSYWSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)28-20(25)24-10-8-14(9-11-24)17-13-18(23-22-17)16-12-15(26-4)6-7-19(16)27-5/h6-7,12-14H,8-11H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3578704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).