4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide

C27H33F2N5O2 — CID 42877701

IUPAC4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H33F2N5O2/c1-20-25(19-33(12-5-17-36-3)27(35)21-8-10-22(28)11-9-21)26(32-15-13-31(2)14-16-32)34(30-20)24-7-4-6-23(29)18-24/h4,6-11,18H,5,12-17,19H2,1-3H3
InChIKeyOYWPSZHXLIFPSK-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.89
Rot. Bonds9

About 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide

4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42877701) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
PubChem CID42877701
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H33F2N5O2/c1-20-25(19-33(12-5-17-36-3)27(35)21-8-10-22(28)11-9-21)26(32-15-13-31(2)14-16-32)34(30-20)24-7-4-6-23(29)18-24/h4,6-11,18H,5,12-17,19H2,1-3H3
InChIKeyOYWPSZHXLIFPSK-UHFFFAOYSA-N
XLogP3.89
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide (CID 42877701) is 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide is COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is OYWPSZHXLIFPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-20-25(19-33(12-5-17-36-3)27(35)21-8-10-22(28)11-9-21)26(32-15-13-31(2)14-16-32)34(30-20)24-7-4-6-23(29)18-24/h4,6-11,18H,5,12-17,19H2,1-3H3.
What are the key properties of 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 497.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42877701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).