2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

C14H16F3N5 — CID 95350259

IUPAC2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCc1cnn(C[C@@H]2CCCN2c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H16F3N5/c1-10-7-19-21(8-10)9-11-3-2-6-22(11)13-18-5-4-12(20-13)14(15,16)17/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyNOUDFTHRTQRFGC-NSHDSACASA-N
MW311.31 g/mol
LogP2.67
Rot. Bonds3

About 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 95350259) has the molecular formula C14H16F3N5 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID95350259
Molecular FormulaC14H16F3N5
Molecular Weight311.31 g/mol
Exact Mass311.14
IUPAC Name2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCc1cnn(C[C@@H]2CCCN2c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H16F3N5/c1-10-7-19-21(8-10)9-11-3-2-6-22(11)13-18-5-4-12(20-13)14(15,16)17/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
InChIKeyNOUDFTHRTQRFGC-NSHDSACASA-N
XLogP2.67
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 95350259) is 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is Cc1cnn(C[C@@H]2CCCN2c2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is NOUDFTHRTQRFGC-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3N5/c1-10-7-19-21(8-10)9-11-3-2-6-22(11)13-18-5-4-12(20-13)14(15,16)17/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 311.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 95350259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).