1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine

C22H25N9O — CID 175618187

IUPAC1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCCC1Cc1nc(-c2ccc(Cn3cc(-c4cnn(C)c4)nn3)cc2)no1
InChIInChI=1S/C22H25N9O/c1-15(23)31-9-3-4-19(31)10-21-25-22(27-32-21)17-7-5-16(6-8-17)12-30-14-20(26-28-30)18-11-24-29(2)13-18/h5-8,11,13-14,19,23H,3-4,9-10,12H2,1-2H3/b23-15+
InChIKeyDRCDHHQNRTUIPV-HZHRSRAPSA-N
MW431.50 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine

1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine (PubChem CID 175618187) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine.

Molecular Properties

Compound Name1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine
PubChem CID175618187
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1CCCC1Cc1nc(-c2ccc(Cn3cc(-c4cnn(C)c4)nn3)cc2)no1
InChIInChI=1S/C22H25N9O/c1-15(23)31-9-3-4-19(31)10-21-25-22(27-32-21)17-7-5-16(6-8-17)12-30-14-20(26-28-30)18-11-24-29(2)13-18/h5-8,11,13-14,19,23H,3-4,9-10,12H2,1-2H3/b23-15+
InChIKeyDRCDHHQNRTUIPV-HZHRSRAPSA-N
XLogP2.78
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162658105
2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
CID 168739537
(2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162667574
1-[3-[4-[(4-cyclopropyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide
CID 162644547
1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 95340972
tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 175618185
3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012918
(E)-N-hydroxy-3-[4-[[(2R)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 51001465
3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide
CID 154660666
1-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)triazole
CID 167855706
4-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 135966775
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
CID 79609646

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine?
The IUPAC name of 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine (CID 175618187) is 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine.
What is the SMILES notation for 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine?
The canonical SMILES for 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine is [H]/N=C(\C)N1CCCC1Cc1nc(-c2ccc(Cn3cc(-c4cnn(C)c4)nn3)cc2)no1.
What is the InChIKey of 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine?
The InChIKey is DRCDHHQNRTUIPV-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H25N9O/c1-15(23)31-9-3-4-19(31)10-21-25-22(27-32-21)17-7-5-16(6-8-17)12-30-14-20(26-28-30)18-11-24-29(2)13-18/h5-8,11,13-14,19,23H,3-4,9-10,12H2,1-2H3/b23-15+.
What are the key properties of 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine?
1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine has a molecular weight of 431.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine is sourced from PubChem (CID 175618187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).