2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone

C19H21ClF4N4O2 — CID 59492286

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](C)C2)ccc1F
InChIInChI=1S/C19H21ClF4N4O2/c1-11-9-26(13-4-5-14(21)15(8-13)30-3)6-7-27(11)16(29)10-28-12(2)17(20)18(25-28)19(22,23)24/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m1/s1
InChIKeyLDTMFOBATVFCGN-LLVKDONJSA-N
MW448.85 g/mol
LogP3.75
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 59492286) has the molecular formula C19H21ClF4N4O2 and a molecular weight of 448.85 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
PubChem CID59492286
Molecular FormulaC19H21ClF4N4O2
Molecular Weight448.85 g/mol
Exact Mass448.13
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](C)C2)ccc1F
InChIInChI=1S/C19H21ClF4N4O2/c1-11-9-26(13-4-5-14(21)15(8-13)30-3)6-7-27(11)16(29)10-28-12(2)17(20)18(25-28)19(22,23)24/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m1/s1
InChIKeyLDTMFOBATVFCGN-LLVKDONJSA-N
XLogP3.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone (CID 59492286) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](C)C2)ccc1F.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is LDTMFOBATVFCGN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21ClF4N4O2/c1-11-9-26(13-4-5-14(21)15(8-13)30-3)6-7-27(11)16(29)10-28-12(2)17(20)18(25-28)19(22,23)24/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 448.85 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 59492286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).