3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid

C15H16N4O4 — CID 82588209

IUPAC3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(-c2ccccc2[N+](=O)[O-])c2c1CCNC2
InChIInChI=1S/C15H16N4O4/c20-14(21)6-8-18-12-5-7-16-9-11(12)15(17-18)10-3-1-2-4-13(10)19(22)23/h1-4,16H,5-9H2,(H,20,21)
InChIKeyIYTRAEWVSINOQH-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.58
Rot. Bonds5

About 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid

3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid (PubChem CID 82588209) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
PubChem CID82588209
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESO=C(O)CCn1nc(-c2ccccc2[N+](=O)[O-])c2c1CCNC2
InChIInChI=1S/C15H16N4O4/c20-14(21)6-8-18-12-5-7-16-9-11(12)15(17-18)10-3-1-2-4-13(10)19(22)23/h1-4,16H,5-9H2,(H,20,21)
InChIKeyIYTRAEWVSINOQH-UHFFFAOYSA-N
XLogP1.58
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-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-[3-(2-chloro-6-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid
CID 82588266
3-(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propanamide
CID 82587369
N,N-dimethyl-3-[3-(3-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-1-amine
CID 82588229
3-(2-bromophenyl)-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82588434
4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid
CID 59752652
2-(3-anilino-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)acetic acid
CID 82587653
3-[3-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide
CID 82588181
2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482856
3-(3-fluorophenyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587747
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
2-[3-(3,5-dichlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]ethanol
CID 82588522
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid (CID 82588209) is 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid is O=C(O)CCn1nc(-c2ccccc2[N+](=O)[O-])c2c1CCNC2.
What is the InChIKey of 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The InChIKey is IYTRAEWVSINOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c20-14(21)6-8-18-12-5-7-16-9-11(12)15(17-18)10-3-1-2-4-13(10)19(22)23/h1-4,16H,5-9H2,(H,20,21).
What are the key properties of 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid has a molecular weight of 316.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 82588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).