5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde

C21H19ClF3N5O — CID 2767083

IUPAC5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C=O
InChIInChI=1S/C21H19ClF3N5O/c1-14-17(13-31)20(30(27-14)16-5-3-2-4-6-16)29-9-7-28(8-10-29)19-18(22)11-15(12-26-19)21(23,24)25/h2-6,11-13H,7-10H2,1H3
InChIKeyNMOXRJUJLFRRKZ-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.39
Rot. Bonds4

About 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde

5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde (PubChem CID 2767083) has the molecular formula C21H19ClF3N5O and a molecular weight of 449.86 g/mol. Its IUPAC name is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
PubChem CID2767083
Molecular FormulaC21H19ClF3N5O
Molecular Weight449.86 g/mol
Exact Mass449.12
IUPAC Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C=O
InChIInChI=1S/C21H19ClF3N5O/c1-14-17(13-31)20(30(27-14)16-5-3-2-4-6-16)29-9-7-28(8-10-29)19-18(22)11-15(12-26-19)21(23,24)25/h2-6,11-13H,7-10H2,1H3
InChIKeyNMOXRJUJLFRRKZ-UHFFFAOYSA-N
XLogP4.39
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.39
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 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde (CID 2767083) is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C=O.
What is the InChIKey of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is NMOXRJUJLFRRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O/c1-14-17(13-31)20(30(27-14)16-5-3-2-4-6-16)29-9-7-28(8-10-29)19-18(22)11-15(12-26-19)21(23,24)25/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 449.86 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-methyl-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2767083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).