benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate

C22H29N3O5 — CID 146446353

IUPACbenzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate
SMILESCCOCCCOc1nn(C2CCC(=O)CC2)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N3O5/c1-2-28-13-6-14-29-21-20(15-25(24-21)18-9-11-19(26)12-10-18)23-22(27)30-16-17-7-4-3-5-8-17/h3-5,7-8,15,18H,2,6,9-14,16H2,1H3,(H,23,27)
InChIKeyUOFRMHDOGSTHJU-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.12
Rot. Bonds10

About benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate

benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate (PubChem CID 146446353) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate
PubChem CID146446353
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namebenzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate
SMILESCCOCCCOc1nn(C2CCC(=O)CC2)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N3O5/c1-2-28-13-6-14-29-21-20(15-25(24-21)18-9-11-19(26)12-10-18)23-22(27)30-16-17-7-4-3-5-8-17/h3-5,7-8,15,18H,2,6,9-14,16H2,1H3,(H,23,27)
InChIKeyUOFRMHDOGSTHJU-UHFFFAOYSA-N
XLogP4.12
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate (CID 146446353) is benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate is CCOCCCOc1nn(C2CCC(=O)CC2)cc1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate?
The InChIKey is UOFRMHDOGSTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-2-28-13-6-14-29-21-20(15-25(24-21)18-9-11-19(26)12-10-18)23-22(27)30-16-17-7-4-3-5-8-17/h3-5,7-8,15,18H,2,6,9-14,16H2,1H3,(H,23,27).
What are the key properties of benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate?
benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 146446353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).