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

C20H20ClF3N6O — CID 57458694

IUPAC[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCn1ccnc1CN1CCN(C(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C20H20ClF3N6O/c1-27-7-6-25-18(27)13-28-8-10-29(11-9-28)19(31)16-12-17(20(22,23)24)26-30(16)15-5-3-2-4-14(15)21/h2-7,12H,8-11,13H2,1H3
InChIKeyKGTQUTBUPUHDOM-UHFFFAOYSA-N
MW452.87 g/mol
LogP3.24
Rot. Bonds4

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

[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 57458694) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID57458694
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCn1ccnc1CN1CCN(C(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C20H20ClF3N6O/c1-27-7-6-25-18(27)13-28-8-10-29(11-9-28)19(31)16-12-17(20(22,23)24)26-30(16)15-5-3-2-4-14(15)21/h2-7,12H,8-11,13H2,1H3
InChIKeyKGTQUTBUPUHDOM-UHFFFAOYSA-N
XLogP3.24
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone (CID 57458694) is [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone is Cn1ccnc1CN1CCN(C(=O)c2cc(C(F)(F)F)nn2-c2ccccc2Cl)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is KGTQUTBUPUHDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-27-7-6-25-18(27)13-28-8-10-29(11-9-28)19(31)16-12-17(20(22,23)24)26-30(16)15-5-3-2-4-14(15)21/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 452.87 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57458694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).