3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C22H22N2O5 — CID 19579605

IUPAC3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OC(C)C
InChIInChI=1S/C22H22N2O5/c1-13(2)29-19-9-8-15(11-20(19)28-4)10-18-14(3)23-24(21(18)25)17-7-5-6-16(12-17)22(26)27/h5-13H,1-4H3,(H,26,27)/b18-10-
InChIKeySTWZZCLUGZDJLV-ZDLGFXPLSA-N
MW394.43 g/mol
LogP3.99
Rot. Bonds6

About 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 19579605) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID19579605
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OC(C)C
InChIInChI=1S/C22H22N2O5/c1-13(2)29-19-9-8-15(11-20(19)28-4)10-18-14(3)23-24(21(18)25)17-7-5-6-16(12-17)22(26)27/h5-13H,1-4H3,(H,26,27)/b18-10-
InChIKeySTWZZCLUGZDJLV-ZDLGFXPLSA-N
XLogP3.99
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.99
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 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 19579605) is 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OC(C)C.
What is the InChIKey of 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is STWZZCLUGZDJLV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13(2)29-19-9-8-15(11-20(19)28-4)10-18-14(3)23-24(21(18)25)17-7-5-6-16(12-17)22(26)27/h5-13H,1-4H3,(H,26,27)/b18-10-.
What are the key properties of 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 19579605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).