1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C13H13F3N6O — CID 167472035

IUPAC1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H13F3N6O/c14-13(15,16)9-7-17-12(18-8-9)22-5-3-21(4-6-22)11(23)10-1-2-19-20-10/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyHESLQJOMMQEJJX-UHFFFAOYSA-N
MW326.28 g/mol
LogP1.18
Rot. Bonds2

About 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 167472035) has the molecular formula C13H13F3N6O and a molecular weight of 326.28 g/mol. Its IUPAC name is 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID167472035
Molecular FormulaC13H13F3N6O
Molecular Weight326.28 g/mol
Exact Mass326.11
IUPAC Name1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H13F3N6O/c14-13(15,16)9-7-17-12(18-8-9)22-5-3-21(4-6-22)11(23)10-1-2-19-20-10/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyHESLQJOMMQEJJX-UHFFFAOYSA-N
XLogP1.18
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 167472035) is 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1ccn[nH]1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is HESLQJOMMQEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O/c14-13(15,16)9-7-17-12(18-8-9)22-5-3-21(4-6-22)11(23)10-1-2-19-20-10/h1-2,7-8H,3-6H2,(H,19,20).
What are the key properties of 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 326.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 167472035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).