3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide

C19H20F3N5O3 — CID 167186116

IUPAC3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide
SMILESCc1nn(C(C)C)cc1C(=O)N[C@@H](C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C19H20F3N5O3/c1-10(2)27-9-15(11(3)25-27)17(28)23-12(4)18-24-16(26-30-18)13-5-7-14(8-6-13)29-19(20,21)22/h5-10,12H,1-4H3,(H,23,28)/t12-/m0/s1
InChIKeyCRUXYNDDTKRUDE-LBPRGKRZSA-N
MW423.40 g/mol
LogP4.21
Rot. Bonds6

About 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide

3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide (PubChem CID 167186116) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide
PubChem CID167186116
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide
SMILESCc1nn(C(C)C)cc1C(=O)N[C@@H](C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C19H20F3N5O3/c1-10(2)27-9-15(11(3)25-27)17(28)23-12(4)18-24-16(26-30-18)13-5-7-14(8-6-13)29-19(20,21)22/h5-10,12H,1-4H3,(H,23,28)/t12-/m0/s1
InChIKeyCRUXYNDDTKRUDE-LBPRGKRZSA-N
XLogP4.21
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
3-methyl-1-propyl-N-[(1S)-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrazole-4-carboxamide
CID 97126973
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 92717337
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
1-(2,2-difluoroethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylpyrazole-4-carboxamide
CID 167186083
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 49179701
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 52513103
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
4-chloro-N-[(1S,2R)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxypropyl]benzamide
CID 134228218

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide (CID 167186116) is 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide is Cc1nn(C(C)C)cc1C(=O)N[C@@H](C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide?
The InChIKey is CRUXYNDDTKRUDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-10(2)27-9-15(11(3)25-27)17(28)23-12(4)18-24-16(26-30-18)13-5-7-14(8-6-13)29-19(20,21)22/h5-10,12H,1-4H3,(H,23,28)/t12-/m0/s1.
What are the key properties of 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide?
3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide has a molecular weight of 423.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-N-[(1S)-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).