4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C16H16N4O2 — CID 82592356

IUPAC4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESN#Cc1cccc(Cn2nc(C(=O)O)c3c2CCCC3N)c1
InChIInChI=1S/C16H16N4O2/c17-8-10-3-1-4-11(7-10)9-20-13-6-2-5-12(18)14(13)15(19-20)16(21)22/h1,3-4,7,12H,2,5-6,9,18H2,(H,21,22)
InChIKeyVCBRXQIUUCXYQH-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.84
Rot. Bonds3

About 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 82592356) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID82592356
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESN#Cc1cccc(Cn2nc(C(=O)O)c3c2CCCC3N)c1
InChIInChI=1S/C16H16N4O2/c17-8-10-3-1-4-11(7-10)9-20-13-6-2-5-12(18)14(13)15(19-20)16(21)22/h1,3-4,7,12H,2,5-6,9,18H2,(H,21,22)
InChIKeyVCBRXQIUUCXYQH-UHFFFAOYSA-N
XLogP1.84
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic 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

4-amino-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82592437
3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile
CID 81115806
ethyl 1-[(3-cyanophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 82585845
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile
CID 82592133
1-[[3-[[(3-cyanophenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125792
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97144260
3-[(5-methyl-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzonitrile
CID 82585939
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
2-(1-benzyl-3-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591381
4-(cyanomethyl)-1-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82591742

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 82592356) is 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is N#Cc1cccc(Cn2nc(C(=O)O)c3c2CCCC3N)c1.
What is the InChIKey of 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is VCBRXQIUUCXYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-8-10-3-1-4-11(7-10)9-20-13-6-2-5-12(18)14(13)15(19-20)16(21)22/h1,3-4,7,12H,2,5-6,9,18H2,(H,21,22).
What are the key properties of 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 82592356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).