[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

C22H21ClF3N5O — CID 57458674

IUPAC[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)nn1-c1ccccc1Cl)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C22H21ClF3N5O/c23-17-6-1-2-7-18(17)31-19(15-20(28-31)22(24,25)26)21(32)30-13-11-29(12-14-30)10-8-16-5-3-4-9-27-16/h1-7,9,15H,8,10-14H2
InChIKeyWPOFCNNFDBLLEH-UHFFFAOYSA-N
MW463.89 g/mol
LogP3.94
Rot. Bonds5

About [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 57458674) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
PubChem CID57458674
Molecular FormulaC22H21ClF3N5O
Molecular Weight463.89 g/mol
Exact Mass463.14
IUPAC Name[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)nn1-c1ccccc1Cl)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C22H21ClF3N5O/c23-17-6-1-2-7-18(17)31-19(15-20(28-31)22(24,25)26)21(32)30-13-11-29(12-14-30)10-8-16-5-3-4-9-27-16/h1-7,9,15H,8,10-14H2
InChIKeyWPOFCNNFDBLLEH-UHFFFAOYSA-N
XLogP3.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (CID 57458674) is [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)nn1-c1ccccc1Cl)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The InChIKey is WPOFCNNFDBLLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c23-17-6-1-2-7-18(17)31-19(15-20(28-31)22(24,25)26)21(32)30-13-11-29(12-14-30)10-8-16-5-3-4-9-27-16/h1-7,9,15H,8,10-14H2.
What are the key properties of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 463.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 57458674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).