5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

C19H13ClN2O5 — CID 1119193

IUPAC5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13ClN2O5/c1-10-13(6-11-2-5-16-17(7-11)27-9-26-16)18(23)22(21-10)12-3-4-15(20)14(8-12)19(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyQWYFDQIZFTZJLM-UHFFFAOYSA-N
MW384.78 g/mol
LogP3.57
Rot. Bonds3

About 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid

5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (PubChem CID 1119193) has the molecular formula C19H13ClN2O5 and a molecular weight of 384.78 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
PubChem CID1119193
Molecular FormulaC19H13ClN2O5
Molecular Weight384.78 g/mol
Exact Mass384.05
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13ClN2O5/c1-10-13(6-11-2-5-16-17(7-11)27-9-26-16)18(23)22(21-10)12-3-4-15(20)14(8-12)19(24)25/h2-8H,9H2,1H3,(H,24,25)
InChIKeyQWYFDQIZFTZJLM-UHFFFAOYSA-N
XLogP3.57
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (CID 1119193) is 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The InChIKey is QWYFDQIZFTZJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5/c1-10-13(6-11-2-5-16-17(7-11)27-9-26-16)18(23)22(21-10)12-3-4-15(20)14(8-12)19(24)25/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid has a molecular weight of 384.78 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 1119193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).