[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone

C12H17F3N4O — CID 132586534

IUPAC[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2nn(CC(F)(F)F)cc2N)C1
InChIInChI=1S/C12H17F3N4O/c1-8-3-2-4-18(5-8)11(20)10-9(16)6-19(17-10)7-12(13,14)15/h6,8H,2-5,7,16H2,1H3
InChIKeyMPDPPPRQIAZWFH-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.90
Rot. Bonds2

About [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone

[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 132586534) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID132586534
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2nn(CC(F)(F)F)cc2N)C1
InChIInChI=1S/C12H17F3N4O/c1-8-3-2-4-18(5-8)11(20)10-9(16)6-19(17-10)7-12(13,14)15/h6,8H,2-5,7,16H2,1H3
InChIKeyMPDPPPRQIAZWFH-UHFFFAOYSA-N
XLogP1.90
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone (CID 132586534) is [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2nn(CC(F)(F)F)cc2N)C1.
What is the InChIKey of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is MPDPPPRQIAZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-8-3-2-4-18(5-8)11(20)10-9(16)6-19(17-10)7-12(13,14)15/h6,8H,2-5,7,16H2,1H3.
What are the key properties of [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone?
[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 290.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 132586534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).