2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

C15H18N4O5 — CID 56883202

IUPAC2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1nc(C(=O)O)co1)C2
InChIInChI=1S/C15H18N4O5/c20-14(21)3-2-10-6-11-7-18(4-1-5-19(11)17-10)8-13-16-12(9-24-13)15(22)23/h6,9H,1-5,7-8H2,(H,20,21)(H,22,23)
InChIKeyMCDUNBOJGVMPDU-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.99
Rot. Bonds6

About 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 56883202) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID56883202
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1nc(C(=O)O)co1)C2
InChIInChI=1S/C15H18N4O5/c20-14(21)3-2-10-6-11-7-18(4-1-5-19(11)17-10)8-13-16-12(9-24-13)15(22)23/h6,9H,1-5,7-8H2,(H,20,21)(H,22,23)
InChIKeyMCDUNBOJGVMPDU-UHFFFAOYSA-N
XLogP0.99
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56915124
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
3-[5-[3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886037
3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95873784
3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72916887
3-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56897581
3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56904188
3-[5-[(3-methylquinoxalin-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 70777050
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
CID 72921641
3-[5-[2-(1,1-dioxothiolan-3-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 56883202) is 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)CCc1cc2n(n1)CCCN(Cc1nc(C(=O)O)co1)C2.
What is the InChIKey of 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is MCDUNBOJGVMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c20-14(21)3-2-10-6-11-7-18(4-1-5-19(11)17-10)8-13-16-12(9-24-13)15(22)23/h6,9H,1-5,7-8H2,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-carboxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 56883202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).