N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine

C12H18F3N3O — CID 149308386

IUPACN-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine
SMILESCNc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C12H18F3N3O/c1-16-11-8-10(12(13,14)15)17-18(11)5-2-9-3-6-19-7-4-9/h8-9,16H,2-7H2,1H3
InChIKeyXYDAEPWTZFIXDN-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.76
Rot. Bonds4

About N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine

N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 149308386) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound NameN-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID149308386
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine
SMILESCNc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C12H18F3N3O/c1-16-11-8-10(12(13,14)15)17-18(11)5-2-9-3-6-19-7-4-9/h8-9,16H,2-7H2,1H3
InChIKeyXYDAEPWTZFIXDN-UHFFFAOYSA-N
XLogP2.76
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(tetrahydro-2H-pyran-4-yl)acetamide
CID 46988837
1-[2-(Oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine
CID 147846901
1-(Oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 155247848
N-methyl-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 155428847
1-(Oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 157041597
1-(Oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-amine
CID 157041934
1-(Oxan-3-ylmethyl)-5-(trifluoromethyl)pyrazol-3-amine
CID 157042391
1-[2-(Methoxymethyl)butyl]-3-(trifluoromethyl)pyrazol-5-amine
CID 157042419
1-(Oxan-3-ylmethyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 166833997
1-(Oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 166834015
1-(Oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-amine
CID 166834016
1-(7-Oxaspiro[3.5]nonan-2-yl)-5-(trifluoromethyl)pyrazol-3-amine
CID 169880687

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine (CID 149308386) is N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine is CNc1cc(C(F)(F)F)nn1CCC1CCOCC1.
What is the InChIKey of N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is XYDAEPWTZFIXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-16-11-8-10(12(13,14)15)17-18(11)5-2-9-3-6-19-7-4-9/h8-9,16H,2-7H2,1H3.
What are the key properties of N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine?
N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 277.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 149308386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).