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

C19H27N3O3 — CID 95873784

IUPAC3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCc1ccc([C@H](C)CCN2CCCn3nc(CCC(=O)O)cc3C2)o1
InChIInChI=1S/C19H27N3O3/c1-14(18-6-4-15(2)25-18)8-11-21-9-3-10-22-17(13-21)12-16(20-22)5-7-19(23)24/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyPYJWXKRCHNXLMH-CQSZACIVSA-N
MW345.44 g/mol
LogP3.20
Rot. Bonds7

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

3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 95873784) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID95873784
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCc1ccc([C@H](C)CCN2CCCn3nc(CCC(=O)O)cc3C2)o1
InChIInChI=1S/C19H27N3O3/c1-14(18-6-4-15(2)25-18)8-11-21-9-3-10-22-17(13-21)12-16(20-22)5-7-19(23)24/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyPYJWXKRCHNXLMH-CQSZACIVSA-N
XLogP3.20
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
N-[[5-[3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 72888585
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56915124
3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56904188
3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
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
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
3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95874695
3-[5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 95729443
3-[5-[(2S)-2-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 95714424
3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 72936468
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 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) is 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is Cc1ccc([C@H](C)CCN2CCCn3nc(CCC(=O)O)cc3C2)o1.
What is the InChIKey of 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is PYJWXKRCHNXLMH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(18-6-4-15(2)25-18)8-11-21-9-3-10-22-17(13-21)12-16(20-22)5-7-19(23)24/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3R)-3-(5-methylfuran-2-yl)butyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 95873784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).