N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

C16H16F3N5O — CID 126776333

IUPACN-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESCc1ccc(-c2nnc(C(C)Nc3cnn(CC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C16H16F3N5O/c1-10-3-5-12(6-4-10)15-23-22-14(25-15)11(2)21-13-7-20-24(8-13)9-16(17,18)19/h3-8,11,21H,9H2,1-2H3
InChIKeyJYOZZUCUGMYZHC-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.98
Rot. Bonds5

About N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (PubChem CID 126776333) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
PubChem CID126776333
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC NameN-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESCc1ccc(-c2nnc(C(C)Nc3cnn(CC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C16H16F3N5O/c1-10-3-5-12(6-4-10)15-23-22-14(25-15)11(2)21-13-7-20-24(8-13)9-16(17,18)19/h3-8,11,21H,9H2,1-2H3
InChIKeyJYOZZUCUGMYZHC-UHFFFAOYSA-N
XLogP3.98
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The IUPAC name of N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (CID 126776333) is N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.
What is the SMILES notation for N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The canonical SMILES for N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is Cc1ccc(-c2nnc(C(C)Nc3cnn(CC(F)(F)F)c3)o2)cc1.
What is the InChIKey of N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The InChIKey is JYOZZUCUGMYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-10-3-5-12(6-4-10)15-23-22-14(25-15)11(2)21-13-7-20-24(8-13)9-16(17,18)19/h3-8,11,21H,9H2,1-2H3.
What are the key properties of N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine has a molecular weight of 351.33 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is sourced from PubChem (CID 126776333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).