[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H25F3N6O2 — CID 66747843

IUPAC[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCN(c3cc(OCC(C)C)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H25F3N6O2/c1-4-28-15(19(20,21)22)9-14(25-28)18(29)27-7-5-26(6-8-27)16-10-17(24-12-23-16)30-11-13(2)3/h9-10,12-13H,4-8,11H2,1-3H3
InChIKeySRESSBNMSRYOQJ-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.71
Rot. Bonds6

About [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 66747843) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID66747843
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCN(c3cc(OCC(C)C)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H25F3N6O2/c1-4-28-15(19(20,21)22)9-14(25-28)18(29)27-7-5-26(6-8-27)16-10-17(24-12-23-16)30-11-13(2)3/h9-10,12-13H,4-8,11H2,1-3H3
InChIKeySRESSBNMSRYOQJ-UHFFFAOYSA-N
XLogP2.71
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)(4-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91817847
[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56651719
[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56652073
[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56652419
[4-(6-Cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56654489
[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 66748240
[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66748270
[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 87133855
[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 87134000
2-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 89611702
1-[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 89611741
2-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 89611763

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 66747843) is [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is CCn1nc(C(=O)N2CCN(c3cc(OCC(C)C)ncn3)CC2)cc1C(F)(F)F.
What is the InChIKey of [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is SRESSBNMSRYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c1-4-28-15(19(20,21)22)9-14(25-28)18(29)27-7-5-26(6-8-27)16-10-17(24-12-23-16)30-11-13(2)3/h9-10,12-13H,4-8,11H2,1-3H3.
What are the key properties of [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 426.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66747843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).