2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid

C15H16ClN3O4 — CID 87479695

IUPAC2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid
SMILESCCC(Cc1cnn(Cc2ccc(Cl)nc2)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H16ClN3O4/c1-2-15(13(20)21,14(22)23)5-11-7-18-19(9-11)8-10-3-4-12(16)17-6-10/h3-4,6-7,9H,2,5,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyQLIRGQWNDGILLM-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.09
Rot. Bonds7

About 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid

2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid (PubChem CID 87479695) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid
PubChem CID87479695
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid
SMILESCCC(Cc1cnn(Cc2ccc(Cl)nc2)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H16ClN3O4/c1-2-15(13(20)21,14(22)23)5-11-7-18-19(9-11)8-10-3-4-12(16)17-6-10/h3-4,6-7,9H,2,5,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyQLIRGQWNDGILLM-UHFFFAOYSA-N
XLogP2.09
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-chloro-5-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 60872723
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
CID 83065311
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129185
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 55110396
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
5-[(4-methylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 170756022
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
N-(1-benzylpyrazol-4-yl)-6-chloropyridine-3-carboxamide
CID 60526938
[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate
CID 87377478

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid?
The IUPAC name of 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid (CID 87479695) is 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid.
What is the SMILES notation for 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid?
The canonical SMILES for 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid is CCC(Cc1cnn(Cc2ccc(Cl)nc2)c1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid?
The InChIKey is QLIRGQWNDGILLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-2-15(13(20)21,14(22)23)5-11-7-18-19(9-11)8-10-3-4-12(16)17-6-10/h3-4,6-7,9H,2,5,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid?
2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid has a molecular weight of 337.76 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-2-ethylpropanedioic acid is sourced from PubChem (CID 87479695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).