4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid

C23H24FN3O3 — CID 157121261

IUPAC4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid
SMILESCCn1cc(CC(=O)C(F)Cc2cnn(-c3ccccc3)c2C2CC2)c(C(=O)O)c1
InChIInChI=1S/C23H24FN3O3/c1-2-26-13-17(19(14-26)23(29)30)11-21(28)20(24)10-16-12-25-27(22(16)15-8-9-15)18-6-4-3-5-7-18/h3-7,12-15,20H,2,8-11H2,1H3,(H,29,30)
InChIKeyAHZQNPYCDTUENO-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.96
Rot. Bonds9

About 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid

4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid (PubChem CID 157121261) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid
PubChem CID157121261
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid
SMILESCCn1cc(CC(=O)C(F)Cc2cnn(-c3ccccc3)c2C2CC2)c(C(=O)O)c1
InChIInChI=1S/C23H24FN3O3/c1-2-26-13-17(19(14-26)23(29)30)11-21(28)20(24)10-16-12-25-27(22(16)15-8-9-15)18-6-4-3-5-7-18/h3-7,12-15,20H,2,8-11H2,1H3,(H,29,30)
InChIKeyAHZQNPYCDTUENO-UHFFFAOYSA-N
XLogP3.96
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10617680, Example 79
CID 135355388
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3-(1-(Cyclopropylmethyl)-1H-pyrazol-3-yl)indolizine-1-carboxylic acid
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2-(4-Fluorophenyl)-6-methylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 17962390
2-[1-[(2,3-Difluorophenyl)methyl]-4-ethylpyrazol-3-yl]pyridine-3-carboxylic acid
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3-(4-Fluorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543095
3-(2-Fluorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543096
3-(3-Fluorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543101
6-[8-[[1-Tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
CID 54765117
5-((2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 60171319
5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 60171320
6-(4-Fluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid (CID 157121261) is 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid is CCn1cc(CC(=O)C(F)Cc2cnn(-c3ccccc3)c2C2CC2)c(C(=O)O)c1.
What is the InChIKey of 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid?
The InChIKey is AHZQNPYCDTUENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-2-26-13-17(19(14-26)23(29)30)11-21(28)20(24)10-16-12-25-27(22(16)15-8-9-15)18-6-4-3-5-7-18/h3-7,12-15,20H,2,8-11H2,1H3,(H,29,30).
What are the key properties of 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid?
4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyclopropyl-1-phenylpyrazol-4-yl)-3-fluoro-2-oxobutyl]-1-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 157121261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).