2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid

C18H20FN3O3 — CID 122107395

IUPAC2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1nn(-c2cccc(F)c2)c2c1CCC2)C(=O)O
InChIInChI=1S/C18H20FN3O3/c1-3-18(2,17(24)25)20-16(23)15-13-8-5-9-14(13)22(21-15)12-7-4-6-11(19)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyPULAYQAQSTXNDU-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.48
Rot. Bonds5

About 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid

2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 122107395) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid
PubChem CID122107395
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1nn(-c2cccc(F)c2)c2c1CCC2)C(=O)O
InChIInChI=1S/C18H20FN3O3/c1-3-18(2,17(24)25)20-16(23)15-13-8-5-9-14(13)22(21-15)12-7-4-6-11(19)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyPULAYQAQSTXNDU-UHFFFAOYSA-N
XLogP2.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid with MolForge

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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-(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]acetic acid
CID 122107107
1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 122107317
N-(4-fluoro-2-methylphenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24586962
N-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134036515
3-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxolane-3-carboxylic acid
CID 122108233
2-[[1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxy-2-methylpropanoic acid
CID 122108179
N-[1-(4-fluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929735
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid (CID 122107395) is 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1nn(-c2cccc(F)c2)c2c1CCC2)C(=O)O.
What is the InChIKey of 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is PULAYQAQSTXNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-3-18(2,17(24)25)20-16(23)15-13-8-5-9-14(13)22(21-15)12-7-4-6-11(19)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid?
2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 345.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 122107395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).