1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

C20H23N3O4 — CID 170928567

IUPAC1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)c3c2CC(C[C@@H]2CCC(=O)N2)C3)cc1
InChIInChI=1S/C20H23N3O4/c1-27-15-5-2-12(3-6-15)11-23-17-10-13(8-14-4-7-18(24)21-14)9-16(17)19(22-23)20(25)26/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,21,24)(H,25,26)/t13?,14-/m0/s1
InChIKeyLKLYLTZHTQVFHX-KZUDCZAMSA-N
MW369.42 g/mol
LogP2.02
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (PubChem CID 170928567) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
PubChem CID170928567
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)c3c2CC(C[C@@H]2CCC(=O)N2)C3)cc1
InChIInChI=1S/C20H23N3O4/c1-27-15-5-2-12(3-6-15)11-23-17-10-13(8-14-4-7-18(24)21-14)9-16(17)19(22-23)20(25)26/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,21,24)(H,25,26)/t13?,14-/m0/s1
InChIKeyLKLYLTZHTQVFHX-KZUDCZAMSA-N
XLogP2.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (CID 170928567) is 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is COc1ccc(Cn2nc(C(=O)O)c3c2CC(C[C@@H]2CCC(=O)N2)C3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The InChIKey is LKLYLTZHTQVFHX-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-27-15-5-2-12(3-6-15)11-23-17-10-13(8-14-4-7-18(24)21-14)9-16(17)19(22-23)20(25)26/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,21,24)(H,25,26)/t13?,14-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 170928567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).