2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid

C14H13ClN2O4 — CID 68655091

IUPAC2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cnn(Cc2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C14H13ClN2O4/c15-12-4-2-1-3-10(12)8-17-7-9(6-16-17)5-11(13(18)19)14(20)21/h1-4,6-7,11H,5,8H2,(H,18,19)(H,20,21)
InChIKeyGEOKEMFRXBKMSJ-UHFFFAOYSA-N
MW308.72 g/mol
LogP1.91
Rot. Bonds6

About 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid

2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid (PubChem CID 68655091) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
PubChem CID68655091
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cnn(Cc2ccccc2Cl)c1)C(=O)O
InChIInChI=1S/C14H13ClN2O4/c15-12-4-2-1-3-10(12)8-17-7-9(6-16-17)5-11(13(18)19)14(20)21/h1-4,6-7,11H,5,8H2,(H,18,19)(H,20,21)
InChIKeyGEOKEMFRXBKMSJ-UHFFFAOYSA-N
XLogP1.91
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731349
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
CID 90922776
4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 63276589
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 136573215
(3S)-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3-thiophen-3-ylpropanoic acid
CID 97342518
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 63276635
2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253710
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
N-(2-amino-2-oxo-1-phenylethyl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 51315406

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid (CID 68655091) is 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid is O=C(O)C(Cc1cnn(Cc2ccccc2Cl)c1)C(=O)O.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid?
The InChIKey is GEOKEMFRXBKMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c15-12-4-2-1-3-10(12)8-17-7-9(6-16-17)5-11(13(18)19)14(20)21/h1-4,6-7,11H,5,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid?
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid has a molecular weight of 308.72 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid is sourced from PubChem (CID 68655091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).