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

C17H17F2N3O3 — CID 122107230

IUPAC2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2)C(=O)O
InChIInChI=1S/C17H17F2N3O3/c1-17(2,16(24)25)20-15(23)14-9-5-3-7-11(9)22(21-14)12-8-4-6-10(18)13(12)19/h4,6,8H,3,5,7H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyUVXLYLSUDYPHOD-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.23
Rot. Bonds4

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

2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 122107230) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID122107230
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2)C(=O)O
InChIInChI=1S/C17H17F2N3O3/c1-17(2,16(24)25)20-15(23)14-9-5-3-7-11(9)22(21-14)12-8-4-6-10(18)13(12)19/h4,6,8H,3,5,7H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyUVXLYLSUDYPHOD-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid (CID 122107230) is 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2)C(=O)O.
What is the InChIKey of 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is UVXLYLSUDYPHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-17(2,16(24)25)20-15(23)14-9-5-3-7-11(9)22(21-14)12-8-4-6-10(18)13(12)19/h4,6,8H,3,5,7H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 349.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 122107230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).