1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H19FN4O3 — CID 122087350

IUPAC1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)N2CCC(C)(C(=O)O)C2)cnn1-c1ccccc1F
InChIInChI=1S/C17H19FN4O3/c1-11-13(9-19-22(11)14-6-4-3-5-12(14)18)20-16(25)21-8-7-17(2,10-21)15(23)24/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyLLKVLLNZAKDFNV-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.65
Rot. Bonds3

About 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122087350) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122087350
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)N2CCC(C)(C(=O)O)C2)cnn1-c1ccccc1F
InChIInChI=1S/C17H19FN4O3/c1-11-13(9-19-22(11)14-6-4-3-5-12(14)18)20-16(25)21-8-7-17(2,10-21)15(23)24/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyLLKVLLNZAKDFNV-UHFFFAOYSA-N
XLogP2.65
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-3-hydroxyazetidine-1-carboxamide
CID 154735938
N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-4-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 119044099
(3aR,6aR)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 128618290
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093547
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076054
1-[(2,6-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135920
3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086440
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122087350) is 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(NC(=O)N2CCC(C)(C(=O)O)C2)cnn1-c1ccccc1F.
What is the InChIKey of 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LLKVLLNZAKDFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-11-13(9-19-22(11)14-6-4-3-5-12(14)18)20-16(25)21-8-7-17(2,10-21)15(23)24/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122087350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).