[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C20H17ClF3N5O — CID 21105028

IUPAC[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H17ClF3N5O/c21-14-4-6-15(7-5-14)29-18(20(22,23)24)16(13-26-29)19(30)28-11-9-27(10-12-28)17-3-1-2-8-25-17/h1-8,13H,9-12H2
InChIKeyJNIFSKBITGSDPK-UHFFFAOYSA-N
MW435.84 g/mol
LogP3.90
Rot. Bonds3

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

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 21105028) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID21105028
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H17ClF3N5O/c21-14-4-6-15(7-5-14)29-18(20(22,23)24)16(13-26-29)19(30)28-11-9-27(10-12-28)17-3-1-2-8-25-17/h1-8,13H,9-12H2
InChIKeyJNIFSKBITGSDPK-UHFFFAOYSA-N
XLogP3.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 21105028) is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JNIFSKBITGSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c21-14-4-6-15(7-5-14)29-18(20(22,23)24)16(13-26-29)19(30)28-11-9-27(10-12-28)17-3-1-2-8-25-17/h1-8,13H,9-12H2.
What are the key properties of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 435.84 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 21105028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).