1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone

C24H27FN4O2 — CID 29259002

IUPAC1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCN(C(C)=O)CC2)cc1F
InChIInChI=1S/C24H27FN4O2/c1-17-6-4-5-7-22(17)29-16-20(15-27-10-12-28(13-11-27)18(2)30)24(26-29)19-8-9-23(31-3)21(25)14-19/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyPLKHVIOJNDQHTR-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.66
Rot. Bonds5

About 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 29259002) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID29259002
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCN(C(C)=O)CC2)cc1F
InChIInChI=1S/C24H27FN4O2/c1-17-6-4-5-7-22(17)29-16-20(15-27-10-12-28(13-11-27)18(2)30)24(26-29)19-8-9-23(31-3)21(25)14-19/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyPLKHVIOJNDQHTR-UHFFFAOYSA-N
XLogP3.66
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone (CID 29259002) is 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone is COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCN(C(C)=O)CC2)cc1F.
What is the InChIKey of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is PLKHVIOJNDQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-17-6-4-5-7-22(17)29-16-20(15-27-10-12-28(13-11-27)18(2)30)24(26-29)19-8-9-23(31-3)21(25)14-19/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 422.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 29259002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).