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

C18H19F2N3O3 — CID 122107128

IUPAC4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2
InChIInChI=1S/C18H19F2N3O3/c1-22(10-4-9-15(24)25)18(26)17-11-5-2-7-13(11)23(21-17)14-8-3-6-12(19)16(14)20/h3,6,8H,2,4-5,7,9-10H2,1H3,(H,24,25)
InChIKeyJNRJTFCLTPHZCV-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.58
Rot. Bonds6

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

4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid (PubChem CID 122107128) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid
PubChem CID122107128
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2
InChIInChI=1S/C18H19F2N3O3/c1-22(10-4-9-15(24)25)18(26)17-11-5-2-7-13(11)23(21-17)14-8-3-6-12(19)16(14)20/h3,6,8H,2,4-5,7,9-10H2,1H3,(H,24,25)
InChIKeyJNRJTFCLTPHZCV-UHFFFAOYSA-N
XLogP2.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid (CID 122107128) is 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2.
What is the InChIKey of 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid?
The InChIKey is JNRJTFCLTPHZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-22(10-4-9-15(24)25)18(26)17-11-5-2-7-13(11)23(21-17)14-8-3-6-12(19)16(14)20/h3,6,8H,2,4-5,7,9-10H2,1H3,(H,24,25).
What are the key properties of 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid?
4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid has a molecular weight of 363.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 122107128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).