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

C18H20ClN3O4 — CID 56886779

IUPAC3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)Cc1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C18H20ClN3O4/c19-15-8-12(2-4-16(15)23)9-17(24)21-6-1-7-22-14(11-21)10-13(20-22)3-5-18(25)26/h2,4,8,10,23H,1,3,5-7,9,11H2,(H,25,26)
InChIKeyMQMSOMNFWPLODD-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.23
Rot. Bonds5

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

3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56886779) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56886779
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)Cc1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C18H20ClN3O4/c19-15-8-12(2-4-16(15)23)9-17(24)21-6-1-7-22-14(11-21)10-13(20-22)3-5-18(25)26/h2,4,8,10,23H,1,3,5-7,9,11H2,(H,25,26)
InChIKeyMQMSOMNFWPLODD-UHFFFAOYSA-N
XLogP2.23
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[2-(3-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771122
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
3-[5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771199
3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
3-[5-(4-thiophen-2-ylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56897186
3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56906037
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72858658
2-(2-chloro-4-fluorophenyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 91774106
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91761547
3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56882862

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56886779) is 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(C(=O)Cc1ccc(O)c(Cl)c1)C2.
What is the InChIKey of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is MQMSOMNFWPLODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c19-15-8-12(2-4-16(15)23)9-17(24)21-6-1-7-22-14(11-21)10-13(20-22)3-5-18(25)26/h2,4,8,10,23H,1,3,5-7,9,11H2,(H,25,26).
What are the key properties of 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 377.83 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56886779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).