5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid

C21H26N4O4 — CID 126839421

IUPAC5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
SMILESCOC1CCN([C@@H]2CCC[C@@H]2NC(=O)c2cc(C(=O)O)nn2-c2ccccc2)C1
InChIInChI=1S/C21H26N4O4/c1-29-15-10-11-24(13-15)18-9-5-8-16(18)22-20(26)19-12-17(21(27)28)23-25(19)14-6-3-2-4-7-14/h2-4,6-7,12,15-16,18H,5,8-11,13H2,1H3,(H,22,26)(H,27,28)/t15?,16-,18+/m0/s1
InChIKeyLGXSYASFNNHDKZ-BSRYDQRCSA-N
MW398.46 g/mol
LogP1.94
Rot. Bonds6

About 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid

5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 126839421) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
PubChem CID126839421
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
SMILESCOC1CCN([C@@H]2CCC[C@@H]2NC(=O)c2cc(C(=O)O)nn2-c2ccccc2)C1
InChIInChI=1S/C21H26N4O4/c1-29-15-10-11-24(13-15)18-9-5-8-16(18)22-20(26)19-12-17(21(27)28)23-25(19)14-6-3-2-4-7-14/h2-4,6-7,12,15-16,18H,5,8-11,13H2,1H3,(H,22,26)(H,27,28)/t15?,16-,18+/m0/s1
InChIKeyLGXSYASFNNHDKZ-BSRYDQRCSA-N
XLogP1.94
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid (CID 126839421) is 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid is COC1CCN([C@@H]2CCC[C@@H]2NC(=O)c2cc(C(=O)O)nn2-c2ccccc2)C1.
What is the InChIKey of 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is LGXSYASFNNHDKZ-BSRYDQRCSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-29-15-10-11-24(13-15)18-9-5-8-16(18)22-20(26)19-12-17(21(27)28)23-25(19)14-6-3-2-4-7-14/h2-4,6-7,12,15-16,18H,5,8-11,13H2,1H3,(H,22,26)(H,27,28)/t15?,16-,18+/m0/s1.
What are the key properties of 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 126839421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).