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

C18H20FN3O4 — CID 122111289

IUPAC3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-18(26,17(24)25)10-20-16(23)15-13-7-2-3-8-14(13)22(21-15)12-6-4-5-11(19)9-12/h4-6,9,26H,2-3,7-8,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyVLBZGZUVSWRRGM-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.46
Rot. Bonds5

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

3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122111289) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122111289
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-18(26,17(24)25)10-20-16(23)15-13-7-2-3-8-14(13)22(21-15)12-6-4-5-11(19)9-12/h4-6,9,26H,2-3,7-8,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyVLBZGZUVSWRRGM-UHFFFAOYSA-N
XLogP1.46
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
4-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 122109214
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-amino-2-methylpropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119630738
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 122107317
3-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxolane-3-carboxylic acid
CID 122108233
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
N-(4-fluoro-2-methylphenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24586962
1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 122108873
N-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134036515

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 122111289) is 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2)C(=O)O.
What is the InChIKey of 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is VLBZGZUVSWRRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-18(26,17(24)25)10-20-16(23)15-13-7-2-3-8-14(13)22(21-15)12-6-4-5-11(19)9-12/h4-6,9,26H,2-3,7-8,10H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 361.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122111289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).