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

C20H24FN3O3 — CID 122109214

IUPAC4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2)C(=O)O
InChIInChI=1S/C20H24FN3O3/c1-20(2,19(26)27)10-11-22-18(25)17-15-8-3-4-9-16(15)24(23-17)14-7-5-6-13(21)12-14/h5-7,12H,3-4,8-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyKGNGHQLSVBGZLQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.12
Rot. Bonds6

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

4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 122109214) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
PubChem CID122109214
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2)C(=O)O
InChIInChI=1S/C20H24FN3O3/c1-20(2,19(26)27)10-11-22-18(25)17-15-8-3-4-9-16(15)24(23-17)14-7-5-6-13(21)12-14/h5-7,12H,3-4,8-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyKGNGHQLSVBGZLQ-UHFFFAOYSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 122107981
3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122111289
4-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 122109202
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 122107395
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 122107107
1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 122107317
1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 78886335
N-[3-(methylamino)propyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119430820
N-(3-aminopropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119409052

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (CID 122109214) is 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is CC(C)(CCNC(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2)C(=O)O.
What is the InChIKey of 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is KGNGHQLSVBGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-20(2,19(26)27)10-11-22-18(25)17-15-8-3-4-9-16(15)24(23-17)14-7-5-6-13(21)12-14/h5-7,12H,3-4,8-11H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 373.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122109214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).