3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C17H21N3O3S — CID 56897932

IUPAC3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCCc1cc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)cs1
InChIInChI=1S/C17H21N3O3S/c1-2-15-8-12(11-24-15)17(23)19-6-3-7-20-14(10-19)9-13(18-20)4-5-16(21)22/h8-9,11H,2-7,10H2,1H3,(H,21,22)
InChIKeyNPKODVYVBOCUSG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.57
Rot. Bonds5

About 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56897932) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56897932
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCCc1cc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)cs1
InChIInChI=1S/C17H21N3O3S/c1-2-15-8-12(11-24-15)17(23)19-6-3-7-20-14(10-19)9-13(18-20)4-5-16(21)22/h8-9,11H,2-7,10H2,1H3,(H,21,22)
InChIKeyNPKODVYVBOCUSG-UHFFFAOYSA-N
XLogP2.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56897932) is 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is CCc1cc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)cs1.
What is the InChIKey of 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is NPKODVYVBOCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-15-8-12(11-24-15)17(23)19-6-3-7-20-14(10-19)9-13(18-20)4-5-16(21)22/h8-9,11H,2-7,10H2,1H3,(H,21,22).
What are the key properties of 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-ethylthiophene-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56897932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).