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

C20H29N5O2 — CID 72916887

IUPAC3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1cnc(CC3CCCC3)[nH]1)C2
InChIInChI=1S/C20H29N5O2/c26-20(27)7-6-16-11-18-14-24(8-3-9-25(18)23-16)13-17-12-21-19(22-17)10-15-4-1-2-5-15/h11-12,15H,1-10,13-14H2,(H,21,22)(H,26,27)
InChIKeyIKMWGBQGHPUFJW-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.76
Rot. Bonds7

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

3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 72916887) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID72916887
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1cnc(CC3CCCC3)[nH]1)C2
InChIInChI=1S/C20H29N5O2/c26-20(27)7-6-16-11-18-14-24(8-3-9-25(18)23-16)13-17-12-21-19(22-17)10-15-4-1-2-5-15/h11-12,15H,1-10,13-14H2,(H,21,22)(H,26,27)
InChIKeyIKMWGBQGHPUFJW-UHFFFAOYSA-N
XLogP2.76
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-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-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
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CID 56915124
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
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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-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
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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-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70762237
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-(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-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 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) is 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(Cc1cnc(CC3CCCC3)[nH]1)C2.
What is the InChIKey of 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is IKMWGBQGHPUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c26-20(27)7-6-16-11-18-14-24(8-3-9-25(18)23-16)13-17-12-21-19(22-17)10-15-4-1-2-5-15/h11-12,15H,1-10,13-14H2,(H,21,22)(H,26,27).
What are the key properties of 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 371.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 72916887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).