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

C17H19F3N4O2 — CID 164879147

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O2/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/h3-4,9H,5-8H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyCKRSLAQAGTYJSR-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.07
Rot. Bonds3

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

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid (PubChem CID 164879147) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid
PubChem CID164879147
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O2/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/h3-4,9H,5-8H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyCKRSLAQAGTYJSR-UHFFFAOYSA-N
XLogP3.07
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.07
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?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid (CID 164879147) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid is 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?
The InChIKey is CKRSLAQAGTYJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/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/h3-4,9H,5-8H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 368.36 g/mol, XLogP of 3.07, 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 is sourced from PubChem (CID 164879147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).