2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde

C23H24F3N5O — CID 87068205

IUPAC2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde
SMILESCc1cc(C)n(C(C=O)N2CCN(c3ccccc3-c3ccc(C(F)(F)F)nc3)CC2)n1
InChIInChI=1S/C23H24F3N5O/c1-16-13-17(2)31(28-16)22(15-32)30-11-9-29(10-12-30)20-6-4-3-5-19(20)18-7-8-21(27-14-18)23(24,25)26/h3-8,13-15,22H,9-12H2,1-2H3
InChIKeyYQDFXLUNNJFGEH-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.10
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde

2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87068205) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde
PubChem CID87068205
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde
SMILESCc1cc(C)n(C(C=O)N2CCN(c3ccccc3-c3ccc(C(F)(F)F)nc3)CC2)n1
InChIInChI=1S/C23H24F3N5O/c1-16-13-17(2)31(28-16)22(15-32)30-11-9-29(10-12-30)20-6-4-3-5-19(20)18-7-8-21(27-14-18)23(24,25)26/h3-8,13-15,22H,9-12H2,1-2H3
InChIKeyYQDFXLUNNJFGEH-UHFFFAOYSA-N
XLogP4.10
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde (CID 87068205) is 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde is Cc1cc(C)n(C(C=O)N2CCN(c3ccccc3-c3ccc(C(F)(F)F)nc3)CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is YQDFXLUNNJFGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-16-13-17(2)31(28-16)22(15-32)30-11-9-29(10-12-30)20-6-4-3-5-19(20)18-7-8-21(27-14-18)23(24,25)26/h3-8,13-15,22H,9-12H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde?
2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 443.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87068205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).