[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C16H20F3N7O — CID 167472067

IUPAC[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESC[C@H](N)Cn1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C16H20F3N7O/c1-11(20)10-26-3-2-13(23-26)14(27)24-4-6-25(7-5-24)15-21-8-12(9-22-15)16(17,18)19/h2-3,8-9,11H,4-7,10,20H2,1H3/t11-/m0/s1
InChIKeyGMNGLKJBQGYNQB-NSHDSACASA-N
MW383.38 g/mol
LogP1.00
Rot. Bonds4

About [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 167472067) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID167472067
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC Name[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESC[C@H](N)Cn1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C16H20F3N7O/c1-11(20)10-26-3-2-13(23-26)14(27)24-4-6-25(7-5-24)15-21-8-12(9-22-15)16(17,18)19/h2-3,8-9,11H,4-7,10,20H2,1H3/t11-/m0/s1
InChIKeyGMNGLKJBQGYNQB-NSHDSACASA-N
XLogP1.00
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 167472067) is [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is C[C@H](N)Cn1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)n1.
What is the InChIKey of [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is GMNGLKJBQGYNQB-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-11(20)10-26-3-2-13(23-26)14(27)24-4-6-25(7-5-24)15-21-8-12(9-22-15)16(17,18)19/h2-3,8-9,11H,4-7,10,20H2,1H3/t11-/m0/s1.
What are the key properties of [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 383.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-aminopropyl]pyrazol-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 167472067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).