(3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one

C24H27FN4O2 — CID 25374433

IUPAC(3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCN(C)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C24H27FN4O2/c1-16-7-5-6-8-21(16)29-15-19(14-28-12-11-27(3)24(30)17(28)2)23(26-29)18-9-10-22(31-4)20(25)13-18/h5-10,13,15,17H,11-12,14H2,1-4H3/t17-/m0/s1
InChIKeyQCSAFFCBFIZOQP-KRWDZBQOSA-N
MW422.50 g/mol
LogP3.66
Rot. Bonds5

About (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one

(3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one (PubChem CID 25374433) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
PubChem CID25374433
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCN(C)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C24H27FN4O2/c1-16-7-5-6-8-21(16)29-15-19(14-28-12-11-27(3)24(30)17(28)2)23(26-29)18-9-10-22(31-4)20(25)13-18/h5-10,13,15,17H,11-12,14H2,1-4H3/t17-/m0/s1
InChIKeyQCSAFFCBFIZOQP-KRWDZBQOSA-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 (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one (CID 25374433) is (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one is COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCN(C)C(=O)[C@@H]2C)cc1F.
What is the InChIKey of (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is QCSAFFCBFIZOQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-7-5-6-8-21(16)29-15-19(14-28-12-11-27(3)24(30)17(28)2)23(26-29)18-9-10-22(31-4)20(25)13-18/h5-10,13,15,17H,11-12,14H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
(3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one 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 (3S)-4-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 25374433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).