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

C17H17F2N3O3 — CID 56906037

IUPAC3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H17F2N3O3/c18-14-4-2-11(8-15(14)19)17(25)21-6-1-7-22-13(10-21)9-12(20-22)3-5-16(23)24/h2,4,8-9H,1,3,5-7,10H2,(H,23,24)
InChIKeyXILXEPUALCFVON-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.22
Rot. Bonds4

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

3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56906037) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56906037
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H17F2N3O3/c18-14-4-2-11(8-15(14)19)17(25)21-6-1-7-22-13(10-21)9-12(20-22)3-5-16(23)24/h2,4,8-9H,1,3,5-7,10H2,(H,23,24)
InChIKeyXILXEPUALCFVON-UHFFFAOYSA-N
XLogP2.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56887020
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-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56882862
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-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72902550
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-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72896986
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-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56906037) is 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(C(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is XILXEPUALCFVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-14-4-2-11(8-15(14)19)17(25)21-6-1-7-22-13(10-21)9-12(20-22)3-5-16(23)24/h2,4,8-9H,1,3,5-7,10H2,(H,23,24).
What are the key properties of 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 349.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56906037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).