1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C21H25FN4O3 — CID 130214562

IUPAC1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(C(=O)O)C1)C2
InChIInChI=1S/C21H25FN4O3/c1-14-18-7-9-25(20(27)13-24-8-6-16(11-24)21(28)29)12-19(18)26(23-14)10-15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3,(H,28,29)
InChIKeyWZWSKUNENCPHMH-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.67
Rot. Bonds5

About 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 130214562) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID130214562
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(C(=O)O)C1)C2
InChIInChI=1S/C21H25FN4O3/c1-14-18-7-9-25(20(27)13-24-8-6-16(11-24)21(28)29)12-19(18)26(23-14)10-15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3,(H,28,29)
InChIKeyWZWSKUNENCPHMH-UHFFFAOYSA-N
XLogP1.67
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 130214562) is 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(C(=O)O)C1)C2.
What is the InChIKey of 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WZWSKUNENCPHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-14-18-7-9-25(20(27)13-24-8-6-16(11-24)21(28)29)12-19(18)26(23-14)10-15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3,(H,28,29).
What are the key properties of 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130214562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).