1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid

C19H20FN3O3 — CID 122108873

IUPAC1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2
InChIInChI=1S/C19H20FN3O3/c20-12-5-3-6-13(11-12)23-15-8-2-1-7-14(15)17(21-23)18(24)22-10-4-9-16(22)19(25)26/h3,5-6,11,16H,1-2,4,7-10H2,(H,25,26)
InChIKeyJUDAJRHSYIKVAK-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.58
Rot. Bonds3

About 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 122108873) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID122108873
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2
InChIInChI=1S/C19H20FN3O3/c20-12-5-3-6-13(11-12)23-15-8-2-1-7-14(15)17(21-23)18(24)22-10-4-9-16(22)19(25)26/h3,5-6,11,16H,1-2,4,7-10H2,(H,25,26)
InChIKeyJUDAJRHSYIKVAK-UHFFFAOYSA-N
XLogP2.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246
1-[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 119176180
1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356924
(2S)-N-cyclopropyl-1-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
CID 51727331
4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 119216827
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 122107107
1-[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 122109455
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 122107317
3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122111289
[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 96572952
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 122107395
4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 122109214

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 122108873) is 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2.
What is the InChIKey of 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JUDAJRHSYIKVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-12-5-3-6-13(11-12)23-15-8-2-1-7-14(15)17(21-23)18(24)22-10-4-9-16(22)19(25)26/h3,5-6,11,16H,1-2,4,7-10H2,(H,25,26).
What are the key properties of 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 357.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122108873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).