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

C20H21F2N3O3 — CID 122109451

IUPAC1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2nn(-c3cccc(F)c3F)c3c2CCC3)C1
InChIInChI=1S/C20H21F2N3O3/c1-20(19(27)28)9-4-10-24(11-20)18(26)17-12-5-2-7-14(12)25(23-17)15-8-3-6-13(21)16(15)22/h3,6,8H,2,4-5,7,9-11H2,1H3,(H,27,28)
InChIKeyCWSMLMIYTRQLJU-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.97
Rot. Bonds3

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

1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 122109451) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID122109451
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2nn(-c3cccc(F)c3F)c3c2CCC3)C1
InChIInChI=1S/C20H21F2N3O3/c1-20(19(27)28)9-4-10-24(11-20)18(26)17-12-5-2-7-14(12)25(23-17)15-8-3-6-13(21)16(15)22/h3,6,8H,2,4-5,7,9-11H2,1H3,(H,27,28)
InChIKeyCWSMLMIYTRQLJU-UHFFFAOYSA-N
XLogP2.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 122109455
1-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 122108114
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 120815818
2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 122107230
3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 79757244
2-[cyclopropyl-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 122107432
[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119559894
3-methyl-1-(3,4,5-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 63187130
1-[(2,6-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135920
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 39033571
4-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]morpholine-2-carboxylic acid
CID 119239139
2-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]hexanoic acid
CID 122108526

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid (CID 122109451) is 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2nn(-c3cccc(F)c3F)c3c2CCC3)C1.
What is the InChIKey of 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is CWSMLMIYTRQLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-20(19(27)28)9-4-10-24(11-20)18(26)17-12-5-2-7-14(12)25(23-17)15-8-3-6-13(21)16(15)22/h3,6,8H,2,4-5,7,9-11H2,1H3,(H,27,28).
What are the key properties of 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid?
1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 389.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122109451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).