[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C14H21F3N4O — CID 124589246

IUPAC[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC(C)n1ncc(C(=O)N2C[C@H](C)N[C@@H](C)C2)c1C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-8(2)21-12(14(15,16)17)11(5-18-21)13(22)20-6-9(3)19-10(4)7-20/h5,8-10,19H,6-7H2,1-4H3/t9-,10-/m0/s1
InChIKeyMBPZWHWXJUZNPD-UWVGGRQHSA-N
MW318.34 g/mol
LogP2.31
Rot. Bonds2

About [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 124589246) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID124589246
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC(C)n1ncc(C(=O)N2C[C@H](C)N[C@@H](C)C2)c1C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-8(2)21-12(14(15,16)17)11(5-18-21)13(22)20-6-9(3)19-10(4)7-20/h5,8-10,19H,6-7H2,1-4H3/t9-,10-/m0/s1
InChIKeyMBPZWHWXJUZNPD-UWVGGRQHSA-N
XLogP2.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 124589246) is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is CC(C)n1ncc(C(=O)N2C[C@H](C)N[C@@H](C)C2)c1C(F)(F)F.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is MBPZWHWXJUZNPD-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-8(2)21-12(14(15,16)17)11(5-18-21)13(22)20-6-9(3)19-10(4)7-20/h5,8-10,19H,6-7H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 318.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 124589246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).