4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid

C20H21N7O4 — CID 175594808

IUPAC4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CC(Cn2ccnn2)N(C(=O)O)C1)c1nnc(-c2ccccc2C2CC2)o1
InChIInChI=1S/C20H21N7O4/c28-17(19-24-23-18(31-19)16-4-2-1-3-15(16)12-5-6-12)22-13-9-14(27(10-13)20(29)30)11-26-8-7-21-25-26/h1-4,7-8,12-14H,5-6,9-11H2,(H,22,28)(H,29,30)
InChIKeyJUHAEHDGJWOGJU-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.76
Rot. Bonds6

About 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid

4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid (PubChem CID 175594808) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid
PubChem CID175594808
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CC(Cn2ccnn2)N(C(=O)O)C1)c1nnc(-c2ccccc2C2CC2)o1
InChIInChI=1S/C20H21N7O4/c28-17(19-24-23-18(31-19)16-4-2-1-3-15(16)12-5-6-12)22-13-9-14(27(10-13)20(29)30)11-26-8-7-21-25-26/h1-4,7-8,12-14H,5-6,9-11H2,(H,22,28)(H,29,30)
InChIKeyJUHAEHDGJWOGJU-UHFFFAOYSA-N
XLogP1.76
TPSA139.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid (CID 175594808) is 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid is O=C(NC1CC(Cn2ccnn2)N(C(=O)O)C1)c1nnc(-c2ccccc2C2CC2)o1.
What is the InChIKey of 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JUHAEHDGJWOGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c28-17(19-24-23-18(31-19)16-4-2-1-3-15(16)12-5-6-12)22-13-9-14(27(10-13)20(29)30)11-26-8-7-21-25-26/h1-4,7-8,12-14H,5-6,9-11H2,(H,22,28)(H,29,30).
What are the key properties of 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid?
4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-1-ylmethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175594808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).