2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

C16H20F3N5 — CID 56880320

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCc1cc(C)n(C2CCN(c3nccc(CCC(F)(F)F)n3)C2)n1
InChIInChI=1S/C16H20F3N5/c1-11-9-12(2)24(22-11)14-5-8-23(10-14)15-20-7-4-13(21-15)3-6-16(17,18)19/h4,7,9,14H,3,5-6,8,10H2,1-2H3
InChIKeyJJVURVHNLHUWQI-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.24
Rot. Bonds4

About 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 56880320) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID56880320
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCc1cc(C)n(C2CCN(c3nccc(CCC(F)(F)F)n3)C2)n1
InChIInChI=1S/C16H20F3N5/c1-11-9-12(2)24(22-11)14-5-8-23(10-14)15-20-7-4-13(21-15)3-6-16(17,18)19/h4,7,9,14H,3,5-6,8,10H2,1-2H3
InChIKeyJJVURVHNLHUWQI-UHFFFAOYSA-N
XLogP3.24
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (CID 56880320) is 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is Cc1cc(C)n(C2CCN(c3nccc(CCC(F)(F)F)n3)C2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is JJVURVHNLHUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-11-9-12(2)24(22-11)14-5-8-23(10-14)15-20-7-4-13(21-15)3-6-16(17,18)19/h4,7,9,14H,3,5-6,8,10H2,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 339.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 56880320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).