3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane

C19H25F3N4O2 — CID 176573365

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O2.C2H6/c1-10-15(11(2)22-21-10)24-7-5-23(6-8-24)14-9-12(16(25)26)3-4-13(14)17(18,19)20;1-2/h3-4,9H,5-8H2,1-2H3,(H,21,22)(H,25,26);1-2H3
InChIKeyQZPNISXDLLLYCW-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.10
Rot. Bonds3

About 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane (PubChem CID 176573365) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane
PubChem CID176573365
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O2.C2H6/c1-10-15(11(2)22-21-10)24-7-5-23(6-8-24)14-9-12(16(25)26)3-4-13(14)17(18,19)20;1-2/h3-4,9H,5-8H2,1-2H3,(H,21,22)(H,25,26);1-2H3
InChIKeyQZPNISXDLLLYCW-UHFFFAOYSA-N
XLogP4.10
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane (CID 176573365) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane is CC.Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane?
The InChIKey is QZPNISXDLLLYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2.C2H6/c1-10-15(11(2)22-21-10)24-7-5-23(6-8-24)14-9-12(16(25)26)3-4-13(14)17(18,19)20;1-2/h3-4,9H,5-8H2,1-2H3,(H,21,22)(H,25,26);1-2H3.
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane has a molecular weight of 398.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 176573365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).