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

C16H20N4O2 — CID 56912890

IUPAC3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1ccncc1)C2
InChIInChI=1S/C16H20N4O2/c21-16(22)3-2-14-10-15-12-19(8-1-9-20(15)18-14)11-13-4-6-17-7-5-13/h4-7,10H,1-3,8-9,11-12H2,(H,21,22)
InChIKeyFCJKLBPVMGOFEX-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.70
Rot. Bonds5

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

3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56912890) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56912890
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1ccncc1)C2
InChIInChI=1S/C16H20N4O2/c21-16(22)3-2-14-10-15-12-19(8-1-9-20(15)18-14)11-13-4-6-17-7-5-13/h4-7,10H,1-3,8-9,11-12H2,(H,21,22)
InChIKeyFCJKLBPVMGOFEX-UHFFFAOYSA-N
XLogP1.70
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
CID 72921641
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
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-[(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-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56906050
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
3-[5-[3-(dimethylsulfamoyl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56904188
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56912890) is 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(Cc1ccncc1)C2.
What is the InChIKey of 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is FCJKLBPVMGOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-16(22)3-2-14-10-15-12-19(8-1-9-20(15)18-14)11-13-4-6-17-7-5-13/h4-7,10H,1-3,8-9,11-12H2,(H,21,22).
What are the key properties of 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56912890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).