1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

C16H20F3N5 — CID 44824519

IUPAC1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)cn1
InChIInChI=1S/C16H20F3N5/c1-2-24-11-12(10-20-24)13-9-14(16(17,18)19)22-15(21-13)23-7-5-3-4-6-8-23/h9-11H,2-8H2,1H3
InChIKeyNSEQRYQMVCCOTG-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.76
Rot. Bonds3

About 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane

1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane (PubChem CID 44824519) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
PubChem CID44824519
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)cn1
InChIInChI=1S/C16H20F3N5/c1-2-24-11-12(10-20-24)13-9-14(16(17,18)19)22-15(21-13)23-7-5-3-4-6-8-23/h9-11H,2-8H2,1H3
InChIKeyNSEQRYQMVCCOTG-UHFFFAOYSA-N
XLogP3.76
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The IUPAC name of 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane (CID 44824519) is 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane.
What is the SMILES notation for 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The canonical SMILES for 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane is CCn1cc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)cn1.
What is the InChIKey of 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
The InChIKey is NSEQRYQMVCCOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-2-24-11-12(10-20-24)13-9-14(16(17,18)19)22-15(21-13)23-7-5-3-4-6-8-23/h9-11H,2-8H2,1H3.
What are the key properties of 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane?
1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane has a molecular weight of 339.37 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 44824519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).