(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

C15H17F3N4O — CID 38161370

IUPAC(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCn1ncc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1-n1cccc1
InChIInChI=1S/C15H17F3N4O/c1-20-13(21-6-2-3-7-21)12(9-19-20)14(23)22-8-4-5-11(10-22)15(16,17)18/h2-3,6-7,9,11H,4-5,8,10H2,1H3/t11-/m0/s1
InChIKeyMPMRGKNOFWXARP-NSHDSACASA-N
MW326.32 g/mol
LogP2.63
Rot. Bonds2

About (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 38161370) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID38161370
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCn1ncc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1-n1cccc1
InChIInChI=1S/C15H17F3N4O/c1-20-13(21-6-2-3-7-21)12(9-19-20)14(23)22-8-4-5-11(10-22)15(16,17)18/h2-3,6-7,9,11H,4-5,8,10H2,1H3/t11-/m0/s1
InChIKeyMPMRGKNOFWXARP-NSHDSACASA-N
XLogP2.63
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 38161370) is (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is Cn1ncc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1-n1cccc1.
What is the InChIKey of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is MPMRGKNOFWXARP-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-20-13(21-6-2-3-7-21)12(9-19-20)14(23)22-8-4-5-11(10-22)15(16,17)18/h2-3,6-7,9,11H,4-5,8,10H2,1H3/t11-/m0/s1.
What are the key properties of (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 326.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 38161370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).