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

C19H23N3O4 — CID 56896018

IUPAC3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCCOc1cccc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)c1
InChIInChI=1S/C19H23N3O4/c1-2-26-17-6-3-5-14(11-17)19(25)21-9-4-10-22-16(13-21)12-15(20-22)7-8-18(23)24/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,23,24)
InChIKeyVBHVLOXINFQWCD-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.35
Rot. Bonds6

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

3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56896018) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56896018
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCCOc1cccc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)c1
InChIInChI=1S/C19H23N3O4/c1-2-26-17-6-3-5-14(11-17)19(25)21-9-4-10-22-16(13-21)12-15(20-22)7-8-18(23)24/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,23,24)
InChIKeyVBHVLOXINFQWCD-UHFFFAOYSA-N
XLogP2.35
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid with MolForge

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Related Compounds

4-Fluoro-3-(3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propoxy)benzoic acid
CID 139507742
2-(3,5-Dimethyl-1-pyrazolyl)-1-[3-[oxo-(3-propan-2-yloxyphenyl)methyl]-1-piperidinyl]ethanone
CID 16190091
ethyl 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate
CID 24817499
US10793580, Example 80
CID 146216838
US10793580, Example 36
CID 146216845
US10793580, Example 37
CID 146216913
US10793580, Example 82
CID 146216928
US10793580, Example 39
CID 146216984
US10793580, Example 83
CID 146216990
{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-methoxyphenyl)methanone
CID 16189157
{1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}(3-isopropoxyphenyl)methanone
CID 16188784
US10793580, Example 17
CID 146216847

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56896018) is 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is CCOc1cccc(C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)c1.
What is the InChIKey of 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is VBHVLOXINFQWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-26-17-6-3-5-14(11-17)19(25)21-9-4-10-22-16(13-21)12-15(20-22)7-8-18(23)24/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,23,24).
What are the key properties of 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-ethoxybenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56896018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).