1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C19H21ClF3N5O — CID 120865089

IUPAC1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)n1.Cl
InChIInChI=1S/C19H20F3N5O.ClH/c1-11(23-2)8-16-25-18(28-26-16)15-10-24-27(17(15)12-6-7-12)14-5-3-4-13(9-14)19(20,21)22;/h3-5,9-12,23H,6-8H2,1-2H3;1H
InChIKeyYJRSRTQYTNBFIE-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.39
Rot. Bonds6

About 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120865089) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120865089
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)n1.Cl
InChIInChI=1S/C19H20F3N5O.ClH/c1-11(23-2)8-16-25-18(28-26-16)15-10-24-27(17(15)12-6-7-12)14-5-3-4-13(9-14)19(20,21)22;/h3-5,9-12,23H,6-8H2,1-2H3;1H
InChIKeyYJRSRTQYTNBFIE-UHFFFAOYSA-N
XLogP4.39
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119220762
1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867390
1-[5-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866927
N-methyl-1-[5-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866929
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867345
1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835873
N-methyl-1-[5-[(Z)-2-[3-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869503
N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
N-methyl-1-[5-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868974
5-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 99130352
5-cyclopropyl-N-piperidin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119385987

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120865089) is 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)n1.Cl.
What is the InChIKey of 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is YJRSRTQYTNBFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O.ClH/c1-11(23-2)8-16-25-18(28-26-16)15-10-24-27(17(15)12-6-7-12)14-5-3-4-13(9-14)19(20,21)22;/h3-5,9-12,23H,6-8H2,1-2H3;1H.
What are the key properties of 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 427.86 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120865089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).