[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

C15H21F3N4O — CID 86827972

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCCC(N3CCCC3)C2)c(C(F)(F)F)n1
InChIInChI=1S/C15H21F3N4O/c1-20-10-12(13(19-20)15(16,17)18)14(23)22-8-4-5-11(9-22)21-6-2-3-7-21/h10-11H,2-9H2,1H3
InChIKeyOQAYCNHODTXPKU-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.14
Rot. Bonds2

About [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 86827972) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID86827972
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCCC(N3CCCC3)C2)c(C(F)(F)F)n1
InChIInChI=1S/C15H21F3N4O/c1-20-10-12(13(19-20)15(16,17)18)14(23)22-8-4-5-11(9-22)21-6-2-3-7-21/h10-11H,2-9H2,1H3
InChIKeyOQAYCNHODTXPKU-UHFFFAOYSA-N
XLogP2.14
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 86827972) is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cn1cc(C(=O)N2CCCC(N3CCCC3)C2)c(C(F)(F)F)n1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is OQAYCNHODTXPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-20-10-12(13(19-20)15(16,17)18)14(23)22-8-4-5-11(9-22)21-6-2-3-7-21/h10-11H,2-9H2,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 330.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 86827972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).