2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C29H39FN4OSi — CID 174060443

IUPAC2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCN1CCN(c2ccc(-c3cc(-c4c(F)cccc4C4CC4)n(COCC[Si](C)(C)C)n3)cc2)CC1
InChIInChI=1S/C29H39FN4OSi/c1-32-14-16-33(17-15-32)24-12-10-23(11-13-24)27-20-28(34(31-27)21-35-18-19-36(2,3)4)29-25(22-8-9-22)6-5-7-26(29)30/h5-7,10-13,20,22H,8-9,14-19,21H2,1-4H3
InChIKeyIHKZHXUAKGRWOT-UHFFFAOYSA-N
MW506.74 g/mol
LogP6.30
Rot. Bonds9

About 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 174060443) has the molecular formula C29H39FN4OSi and a molecular weight of 506.74 g/mol. Its IUPAC name is 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID174060443
Molecular FormulaC29H39FN4OSi
Molecular Weight506.74 g/mol
Exact Mass506.29
IUPAC Name2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCN1CCN(c2ccc(-c3cc(-c4c(F)cccc4C4CC4)n(COCC[Si](C)(C)C)n3)cc2)CC1
InChIInChI=1S/C29H39FN4OSi/c1-32-14-16-33(17-15-32)24-12-10-23(11-13-24)27-20-28(34(31-27)21-35-18-19-36(2,3)4)29-25(22-8-9-22)6-5-7-26(29)30/h5-7,10-13,20,22H,8-9,14-19,21H2,1-4H3
InChIKeyIHKZHXUAKGRWOT-UHFFFAOYSA-N
XLogP6.30
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 174060443) is 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CN1CCN(c2ccc(-c3cc(-c4c(F)cccc4C4CC4)n(COCC[Si](C)(C)C)n3)cc2)CC1.
What is the InChIKey of 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is IHKZHXUAKGRWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4OSi/c1-32-14-16-33(17-15-32)24-12-10-23(11-13-24)27-20-28(34(31-27)21-35-18-19-36(2,3)4)29-25(22-8-9-22)6-5-7-26(29)30/h5-7,10-13,20,22H,8-9,14-19,21H2,1-4H3.
What are the key properties of 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 506.74 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 174060443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).