N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C13H12F3N7O — CID 175726577

IUPACN-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccn(C)n1
InChIInChI=1S/C13H12F3N7O/c1-7(9-3-4-23(2)21-9)19-12-17-5-8(6-18-12)10-20-11(24-22-10)13(14,15)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyBMQJIOKKPIPLKO-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.45
Rot. Bonds4

About N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 175726577) has the molecular formula C13H12F3N7O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID175726577
Molecular FormulaC13H12F3N7O
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC NameN-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccn(C)n1
InChIInChI=1S/C13H12F3N7O/c1-7(9-3-4-23(2)21-9)19-12-17-5-8(6-18-12)10-20-11(24-22-10)13(14,15)16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyBMQJIOKKPIPLKO-UHFFFAOYSA-N
XLogP2.45
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-methyl-2-N-[5-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191208
4-N-methyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191509
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-(1H-pyrazol-1-yl)propanamide
CID 29084238
1-pyrazol-1-yl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 53556887
1-(4-methylpyrazol-1-yl)-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 53578474
1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 56720333
2-(4-methylpyrazol-1-yl)-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 56781057
N-[1-(3-Isopropyl-1,2,4-oxadiazol-5-YL)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870318
(1S)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 52399278
3-Pyrimidin-2-yl-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,2,4-oxadiazole
CID 58267458
4-(1H-pyrazol-5-yl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methyl]pyrimidin-2-amine
CID 71571011
1-[2-(2-Methylpyrazol-3-yl)ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 132259923

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 175726577) is N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is CC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccn(C)n1.
What is the InChIKey of N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is BMQJIOKKPIPLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7O/c1-7(9-3-4-23(2)21-9)19-12-17-5-8(6-18-12)10-20-11(24-22-10)13(14,15)16/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 339.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-3-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 175726577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).