4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine

C21H26N6O4 — CID 172690687

IUPAC4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
SMILESCC(C)(N)Cc1nc(-c2ccccc2)no1.Cn1ncc(C(=O)N2CCC2)c1C(=O)O
InChIInChI=1S/C12H15N3O.C9H11N3O3/c1-12(2,13)8-10-14-11(15-16-10)9-6-4-3-5-7-9;1-11-7(9(14)15)6(5-10-11)8(13)12-3-2-4-12/h3-7H,8,13H2,1-2H3;5H,2-4H2,1H3,(H,14,15)
InChIKeyBQEBHWDEIQOBRB-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.98
Rot. Bonds5

About 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine

4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine (PubChem CID 172690687) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
PubChem CID172690687
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
SMILESCC(C)(N)Cc1nc(-c2ccccc2)no1.Cn1ncc(C(=O)N2CCC2)c1C(=O)O
InChIInChI=1S/C12H15N3O.C9H11N3O3/c1-12(2,13)8-10-14-11(15-16-10)9-6-4-3-5-7-9;1-11-7(9(14)15)6(5-10-11)8(13)12-3-2-4-12/h3-7H,8,13H2,1-2H3;5H,2-4H2,1H3,(H,14,15)
InChIKeyBQEBHWDEIQOBRB-UHFFFAOYSA-N
XLogP1.98
TPSA140.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
CID 171924937
4-(azetidine-1-carbonyl)-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 71288556
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46493183
(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 62047775
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 134051757
[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 78852573
(3-methyl-1,2-oxazol-5-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250144
1-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64672459
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine (CID 172690687) is 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine is CC(C)(N)Cc1nc(-c2ccccc2)no1.Cn1ncc(C(=O)N2CCC2)c1C(=O)O.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine?
The InChIKey is BQEBHWDEIQOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.C9H11N3O3/c1-12(2,13)8-10-14-11(15-16-10)9-6-4-3-5-7-9;1-11-7(9(14)15)6(5-10-11)8(13)12-3-2-4-12/h3-7H,8,13H2,1-2H3;5H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine?
4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine has a molecular weight of 426.48 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carboxylic acid;2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine is sourced from PubChem (CID 172690687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).