[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C17H25F3N4O — CID 72936443

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCCCC1CCN1CCCC1
InChIInChI=1S/C17H25F3N4O/c1-22-14(12-15(21-22)17(18,19)20)16(25)24-10-3-2-6-13(24)7-11-23-8-4-5-9-23/h12-13H,2-11H2,1H3
InChIKeyBRKLMTFELVQVAP-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.92
Rot. Bonds4

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 72936443) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID72936443
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCCCC1CCN1CCCC1
InChIInChI=1S/C17H25F3N4O/c1-22-14(12-15(21-22)17(18,19)20)16(25)24-10-3-2-6-13(24)7-11-23-8-4-5-9-23/h12-13H,2-11H2,1H3
InChIKeyBRKLMTFELVQVAP-UHFFFAOYSA-N
XLogP2.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.92
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-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 72936443) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is Cn1nc(C(F)(F)F)cc1C(=O)N1CCCCC1CCN1CCCC1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is BRKLMTFELVQVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-22-14(12-15(21-22)17(18,19)20)16(25)24-10-3-2-6-13(24)7-11-23-8-4-5-9-23/h12-13H,2-11H2,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 358.41 g/mol, XLogP of 2.92, 4 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-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 72936443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).