3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C22H21ClN2O5 — CID 2939763

IUPAC3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCCOc1c(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Cl)cc1OC
InChIInChI=1S/C22H21ClN2O5/c1-4-8-30-20-15(9-16(23)12-19(20)29-3)11-18-13(2)24-25(21(18)26)17-7-5-6-14(10-17)22(27)28/h5-7,9-12H,4,8H2,1-3H3,(H,27,28)
InChIKeyWKSMVCCYEODPEA-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.64
Rot. Bonds7

About 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 2939763) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID2939763
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCCOc1c(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Cl)cc1OC
InChIInChI=1S/C22H21ClN2O5/c1-4-8-30-20-15(9-16(23)12-19(20)29-3)11-18-13(2)24-25(21(18)26)17-7-5-6-14(10-17)22(27)28/h5-7,9-12H,4,8H2,1-3H3,(H,27,28)
InChIKeyWKSMVCCYEODPEA-UHFFFAOYSA-N
XLogP4.64
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.64
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'}

Analyze 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7414761
3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887414
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 22307043
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 2939763) is 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCCOc1c(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(Cl)cc1OC.
What is the InChIKey of 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is WKSMVCCYEODPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-4-8-30-20-15(9-16(23)12-19(20)29-3)11-18-13(2)24-25(21(18)26)17-7-5-6-14(10-17)22(27)28/h5-7,9-12H,4,8H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 428.87 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 2939763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).