1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid

C13H17N3O2 — CID 79112919

IUPAC1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCc1cc(Cn2cccc2C(=O)O)n(CC)n1
InChIInChI=1S/C13H17N3O2/c1-3-10-8-11(16(4-2)14-10)9-15-7-5-6-12(15)13(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyFHFBLSPWPOKKKY-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.01
Rot. Bonds5

About 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid

1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 79112919) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID79112919
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCc1cc(Cn2cccc2C(=O)O)n(CC)n1
InChIInChI=1S/C13H17N3O2/c1-3-10-8-11(16(4-2)14-10)9-15-7-5-6-12(15)13(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyFHFBLSPWPOKKKY-UHFFFAOYSA-N
XLogP2.01
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66401842
1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 79112619
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775
1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 130591873
3-[(1,3-diethylpyrazol-5-yl)methyl]-1,3-thiazol-2-one
CID 116622684
3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899899
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
2-amino-6-[(1,3-diethylpyrazol-5-yl)methoxy]benzoic acid
CID 107341422
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
CID 154695186
1-[(1,3-diethylpyrazol-5-yl)methyl]-4,5-dimethylimidazole
CID 116621748

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid (CID 79112919) is 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid is CCc1cc(Cn2cccc2C(=O)O)n(CC)n1.
What is the InChIKey of 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is FHFBLSPWPOKKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-10-8-11(16(4-2)14-10)9-15-7-5-6-12(15)13(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid?
1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79112919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).