butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate

C24H35N3O3 — CID 70018528

IUPACbutyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2c(C)c(COCc3ccccc3)nn2CC)CC1
InChIInChI=1S/C24H35N3O3/c1-4-6-16-30-24(28)26-14-12-21(13-15-26)23-19(3)22(25-27(23)5-2)18-29-17-20-10-8-7-9-11-20/h7-11,21H,4-6,12-18H2,1-3H3
InChIKeyUIIKQVPUSXNPHD-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.04
Rot. Bonds9

About butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate

butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 70018528) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID70018528
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Namebutyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2c(C)c(COCc3ccccc3)nn2CC)CC1
InChIInChI=1S/C24H35N3O3/c1-4-6-16-30-24(28)26-14-12-21(13-15-26)23-19(3)22(25-27(23)5-2)18-29-17-20-10-8-7-9-11-20/h7-11,21H,4-6,12-18H2,1-3H3
InChIKeyUIIKQVPUSXNPHD-UHFFFAOYSA-N
XLogP5.04
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate (CID 70018528) is butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2c(C)c(COCc3ccccc3)nn2CC)CC1.
What is the InChIKey of butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is UIIKQVPUSXNPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-4-6-16-30-24(28)26-14-12-21(13-15-26)23-19(3)22(25-27(23)5-2)18-29-17-20-10-8-7-9-11-20/h7-11,21H,4-6,12-18H2,1-3H3.
What are the key properties of butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate?
butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-ethyl-4-methyl-5-(phenylmethoxymethyl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70018528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).