2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate

C21H29N3O5 — CID 59305089

IUPAC2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)OCCn1nccc1-c1ccc(OC)c(OC2CCOC2)c1
InChIInChI=1S/C21H29N3O5/c1-4-15(2)23-21(25)28-12-10-24-18(7-9-22-24)16-5-6-19(26-3)20(13-16)29-17-8-11-27-14-17/h5-7,9,13,15,17H,4,8,10-12,14H2,1-3H3,(H,23,25)
InChIKeySYMIIQFVNGVBPC-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.25
Rot. Bonds9

About 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate

2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate (PubChem CID 59305089) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate.

Molecular Properties

Compound Name2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate
PubChem CID59305089
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate
SMILESCCC(C)NC(=O)OCCn1nccc1-c1ccc(OC)c(OC2CCOC2)c1
InChIInChI=1S/C21H29N3O5/c1-4-15(2)23-21(25)28-12-10-24-18(7-9-22-24)16-5-6-19(26-3)20(13-16)29-17-8-11-27-14-17/h5-7,9,13,15,17H,4,8,10-12,14H2,1-3H3,(H,23,25)
InChIKeySYMIIQFVNGVBPC-UHFFFAOYSA-N
XLogP3.25
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate?
The IUPAC name of 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate (CID 59305089) is 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate.
What is the SMILES notation for 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate?
The canonical SMILES for 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate is CCC(C)NC(=O)OCCn1nccc1-c1ccc(OC)c(OC2CCOC2)c1.
What is the InChIKey of 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate?
The InChIKey is SYMIIQFVNGVBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-15(2)23-21(25)28-12-10-24-18(7-9-22-24)16-5-6-19(26-3)20(13-16)29-17-8-11-27-14-17/h5-7,9,13,15,17H,4,8,10-12,14H2,1-3H3,(H,23,25).
What are the key properties of 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate?
2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate has a molecular weight of 403.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-methoxy-3-(oxolan-3-yloxy)phenyl]pyrazol-1-yl]ethyl N-butan-2-ylcarbamate is sourced from PubChem (CID 59305089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).