methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate

C19H21F3N4O3 — CID 86876273

IUPACmethyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cn(C)nc3C(F)(F)F)C(C)C2)cc1
InChIInChI=1S/C19H21F3N4O3/c1-12-10-25(14-6-4-13(5-7-14)18(28)29-3)8-9-26(12)17(27)15-11-24(2)23-16(15)19(20,21)22/h4-7,11-12H,8-10H2,1-3H3
InChIKeyBAZBWZZKRQZXJD-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.58
Rot. Bonds3

About methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate

methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate (PubChem CID 86876273) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
PubChem CID86876273
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Namemethyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cn(C)nc3C(F)(F)F)C(C)C2)cc1
InChIInChI=1S/C19H21F3N4O3/c1-12-10-25(14-6-4-13(5-7-14)18(28)29-3)8-9-26(12)17(27)15-11-24(2)23-16(15)19(20,21)22/h4-7,11-12H,8-10H2,1-3H3
InChIKeyBAZBWZZKRQZXJD-UHFFFAOYSA-N
XLogP2.58
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 4-[3-methyl-4-(1H-pyrazol-4-ylcarbamoyl)piperazin-1-yl]benzoate
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methyl 4-[(3R)-4-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carbonyl)-3-methylpiperazin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate (CID 86876273) is methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3cn(C)nc3C(F)(F)F)C(C)C2)cc1.
What is the InChIKey of methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate?
The InChIKey is BAZBWZZKRQZXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12-10-25(14-6-4-13(5-7-14)18(28)29-3)8-9-26(12)17(27)15-11-24(2)23-16(15)19(20,21)22/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate?
methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate has a molecular weight of 410.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 86876273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).