3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine

C19H27BrFN3OSi — CID 69237725

IUPAC3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
SMILESC[Si](C)(C)CCOCn1cc(NCC2CC2)c(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C19H27BrFN3OSi/c1-26(2,3)9-8-25-13-24-12-18(22-11-14-4-5-14)19(23-24)16-10-15(21)6-7-17(16)20/h6-7,10,12,14,22H,4-5,8-9,11,13H2,1-3H3
InChIKeyQQXOEUVLDOIECF-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.59
Rot. Bonds9

About 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine

3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine (PubChem CID 69237725) has the molecular formula C19H27BrFN3OSi and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
PubChem CID69237725
Molecular FormulaC19H27BrFN3OSi
Molecular Weight440.43 g/mol
Exact Mass439.11
IUPAC Name3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
SMILESC[Si](C)(C)CCOCn1cc(NCC2CC2)c(-c2cc(F)ccc2Br)n1
InChIInChI=1S/C19H27BrFN3OSi/c1-26(2,3)9-8-25-13-24-12-18(22-11-14-4-5-14)19(23-24)16-10-15(21)6-7-17(16)20/h6-7,10,12,14,22H,4-5,8-9,11,13H2,1-3H3
InChIKeyQQXOEUVLDOIECF-UHFFFAOYSA-N
XLogP5.59
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine (CID 69237725) is 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine is C[Si](C)(C)CCOCn1cc(NCC2CC2)c(-c2cc(F)ccc2Br)n1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The InChIKey is QQXOEUVLDOIECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrFN3OSi/c1-26(2,3)9-8-25-13-24-12-18(22-11-14-4-5-14)19(23-24)16-10-15(21)6-7-17(16)20/h6-7,10,12,14,22H,4-5,8-9,11,13H2,1-3H3.
What are the key properties of 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine has a molecular weight of 440.43 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-N-(cyclopropylmethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine is sourced from PubChem (CID 69237725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).