methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate

C20H23F3N4O3 — CID 70829626

IUPACmethyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(C)c3C)CC2)cc1
InChIInChI=1S/C20H23F3N4O3/c1-13-14(2)27(24-18(13)20(21,22)23)12-17(28)26-10-8-25(9-11-26)16-6-4-15(5-7-16)19(29)30-3/h4-7H,8-12H2,1-3H3
InChIKeyMVVFWXCIHOTRDE-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate

methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate (PubChem CID 70829626) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate
PubChem CID70829626
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Namemethyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(C)c3C)CC2)cc1
InChIInChI=1S/C20H23F3N4O3/c1-13-14(2)27(24-18(13)20(21,22)23)12-17(28)26-10-8-25(9-11-26)16-6-4-15(5-7-16)19(29)30-3/h4-7H,8-12H2,1-3H3
InChIKeyMVVFWXCIHOTRDE-UHFFFAOYSA-N
XLogP2.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
1-[4-(1-Pyrrolidinylcarbonyl)phenyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 24783140
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2126247
Methyl 4-{2-[N-(4-methylphenyl)1,3,5-trimethyl-1H-pyrazole-4-sulfonamido]acetamido}benzoate
CID 9551629
ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 703694
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
3-(4-fluorophenyl)-1-methyl-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
CID 71105844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate (CID 70829626) is methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(C)c3C)CC2)cc1.
What is the InChIKey of methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate?
The InChIKey is MVVFWXCIHOTRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-13-14(2)27(24-18(13)20(21,22)23)12-17(28)26-10-8-25(9-11-26)16-6-4-15(5-7-16)19(29)30-3/h4-7H,8-12H2,1-3H3.
What are the key properties of methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate?
methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate has a molecular weight of 424.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 70829626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).