1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C19H21Cl2F3N4O3 — CID 71719253

IUPAC1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](CO)C2)ccc1Cl
InChIInChI=1S/C19H21Cl2F3N4O3/c1-11-17(21)18(19(22,23)24)25-28(11)9-16(30)27-6-5-26(8-13(27)10-29)12-3-4-14(20)15(7-12)31-2/h3-4,7,13,29H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyGZBXKQHIVDHCTD-ZDUSSCGKSA-N
MW481.30 g/mol
LogP3.24
Rot. Bonds5

About 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 71719253) has the molecular formula C19H21Cl2F3N4O3 and a molecular weight of 481.30 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID71719253
Molecular FormulaC19H21Cl2F3N4O3
Molecular Weight481.30 g/mol
Exact Mass480.09
IUPAC Name1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](CO)C2)ccc1Cl
InChIInChI=1S/C19H21Cl2F3N4O3/c1-11-17(21)18(19(22,23)24)25-28(11)9-16(30)27-6-5-26(8-13(27)10-29)12-3-4-14(20)15(7-12)31-2/h3-4,7,13,29H,5-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyGZBXKQHIVDHCTD-ZDUSSCGKSA-N
XLogP3.24
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 71719253) is 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](CO)C2)ccc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is GZBXKQHIVDHCTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21Cl2F3N4O3/c1-11-17(21)18(19(22,23)24)25-28(11)9-16(30)27-6-5-26(8-13(27)10-29)12-3-4-14(20)15(7-12)31-2/h3-4,7,13,29H,5-6,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 481.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 71719253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).