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

C17H17F2N3O4 — CID 122108940

IUPAC2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2)C(=O)O
InChIInChI=1S/C17H17F2N3O4/c1-26-8-11(17(24)25)20-16(23)15-9-4-2-6-12(9)22(21-15)13-7-3-5-10(18)14(13)19/h3,5,7,11H,2,4,6,8H2,1H3,(H,20,23)(H,24,25)
InChIKeyJVKWTPRDCGJYIB-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.47
Rot. Bonds6

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

2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid (PubChem CID 122108940) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid
PubChem CID122108940
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1nn(-c2cccc(F)c2F)c2c1CCC2)C(=O)O
InChIInChI=1S/C17H17F2N3O4/c1-26-8-11(17(24)25)20-16(23)15-9-4-2-6-12(9)22(21-15)13-7-3-5-10(18)14(13)19/h3,5,7,11H,2,4,6,8H2,1H3,(H,20,23)(H,24,25)
InChIKeyJVKWTPRDCGJYIB-UHFFFAOYSA-N
XLogP1.47
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]hexanoic acid
CID 122108526
2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 122107230
1-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 122108114
2-[cyclopropyl-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 122107432
1-(2-fluorophenyl)-N-[1-oxo-1-(propylamino)propan-2-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46451658
4-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]butanoic acid
CID 122107128
1-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39272234
N-[(2,3-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46451794
1-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55690750
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46451869
methyl 2-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoate
CID 39459909
N-(2-ethylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39297108

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid (CID 122108940) is 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid is COCC(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]-3-methoxypropanoic acid?
The InChIKey is JVKWTPRDCGJYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-26-8-11(17(24)25)20-16(23)15-9-4-2-6-12(9)22(21-15)13-7-3-5-10(18)14(13)19/h3,5,7,11H,2,4,6,8H2,1H3,(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]-3-methoxypropanoic acid?
2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methoxypropanoic acid has a molecular weight of 365.34 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-methoxypropanoic acid is sourced from PubChem (CID 122108940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).