2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

C15H18F3N5O — CID 95764374

IUPAC2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCOc1c([C@@H]2CCCN2c2nccc(C(F)(F)F)n2)c(C)nn1C
InChIInChI=1S/C15H18F3N5O/c1-9-12(13(24-3)22(2)21-9)10-5-4-8-23(10)14-19-7-6-11(20-14)15(16,17)18/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyHRXHLTGLLQLHDN-JTQLQIEISA-N
MW341.34 g/mol
LogP2.89
Rot. Bonds3

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

2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 95764374) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID95764374
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCOc1c([C@@H]2CCCN2c2nccc(C(F)(F)F)n2)c(C)nn1C
InChIInChI=1S/C15H18F3N5O/c1-9-12(13(24-3)22(2)21-9)10-5-4-8-23(10)14-19-7-6-11(20-14)15(16,17)18/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyHRXHLTGLLQLHDN-JTQLQIEISA-N
XLogP2.89
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 95764374) is 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is COc1c([C@@H]2CCCN2c2nccc(C(F)(F)F)n2)c(C)nn1C.
What is the InChIKey of 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is HRXHLTGLLQLHDN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-9-12(13(24-3)22(2)21-9)10-5-4-8-23(10)14-19-7-6-11(20-14)15(16,17)18/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 341.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 95764374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).