4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole

C19H27BrN2O3 — CID 174204872

IUPAC4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole
SMILESCOc1ccc(COC(C)CCOCCC(C)n2cc(Br)cn2)cc1
InChIInChI=1S/C19H27BrN2O3/c1-15(22-13-18(20)12-21-22)8-10-24-11-9-16(2)25-14-17-4-6-19(23-3)7-5-17/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyKTPHTSSYNUDWBI-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.62
Rot. Bonds11

About 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole

4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole (PubChem CID 174204872) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole
PubChem CID174204872
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole
SMILESCOc1ccc(COC(C)CCOCCC(C)n2cc(Br)cn2)cc1
InChIInChI=1S/C19H27BrN2O3/c1-15(22-13-18(20)12-21-22)8-10-24-11-9-16(2)25-14-17-4-6-19(23-3)7-5-17/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyKTPHTSSYNUDWBI-UHFFFAOYSA-N
XLogP4.62
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.62
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 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole?
The IUPAC name of 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole (CID 174204872) is 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole?
The canonical SMILES for 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole is COc1ccc(COC(C)CCOCCC(C)n2cc(Br)cn2)cc1.
What is the InChIKey of 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole?
The InChIKey is KTPHTSSYNUDWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-15(22-13-18(20)12-21-22)8-10-24-11-9-16(2)25-14-17-4-6-19(23-3)7-5-17/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole?
4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole has a molecular weight of 411.34 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole is sourced from PubChem (CID 174204872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).