5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide

C20H30BrN3O2 — CID 118747458

IUPAC5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide
SMILESBr.COc1ccc(OCCc2cc(C3CCN(CC(C)C)C3)n[nH]2)cc1
InChIInChI=1S/C20H29N3O2.BrH/c1-15(2)13-23-10-8-16(14-23)20-12-17(21-22-20)9-11-25-19-6-4-18(24-3)5-7-19;/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,21,22);1H
InChIKeyQCYWEGNKBRWLCN-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.06
Rot. Bonds8

About 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide

5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide (PubChem CID 118747458) has the molecular formula C20H30BrN3O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide.

Molecular Properties

Compound Name5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide
PubChem CID118747458
Molecular FormulaC20H30BrN3O2
Molecular Weight424.38 g/mol
Exact Mass423.15
IUPAC Name5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide
SMILESBr.COc1ccc(OCCc2cc(C3CCN(CC(C)C)C3)n[nH]2)cc1
InChIInChI=1S/C20H29N3O2.BrH/c1-15(2)13-23-10-8-16(14-23)20-12-17(21-22-20)9-11-25-19-6-4-18(24-3)5-7-19;/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,21,22);1H
InChIKeyQCYWEGNKBRWLCN-UHFFFAOYSA-N
XLogP4.06
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide?
The IUPAC name of 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide (CID 118747458) is 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide.
What is the SMILES notation for 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide?
The canonical SMILES for 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide is Br.COc1ccc(OCCc2cc(C3CCN(CC(C)C)C3)n[nH]2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide?
The InChIKey is QCYWEGNKBRWLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.BrH/c1-15(2)13-23-10-8-16(14-23)20-12-17(21-22-20)9-11-25-19-6-4-18(24-3)5-7-19;/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,21,22);1H.
What are the key properties of 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide?
5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide has a molecular weight of 424.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenoxy)ethyl]-3-[1-(2-methylpropyl)pyrrolidin-3-yl]-1H-pyrazole;hydrobromide is sourced from PubChem (CID 118747458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).