4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C20H14N2O6-2 — CID 7428603

IUPAC4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(OCC(=O)[O-])cc1
InChIInChI=1S/C20H16N2O6/c1-12-17(10-13-2-8-16(9-3-13)28-11-18(23)24)19(25)22(21-12)15-6-4-14(5-7-15)20(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/p-2/b17-10+
InChIKeyPJKSHSVPPIPSRX-LICLKQGHSA-L
MW378.34 g/mol
LogP-0.02
Rot. Bonds6

About 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7428603) has the molecular formula C20H14N2O6-2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7428603
Molecular FormulaC20H14N2O6-2
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(OCC(=O)[O-])cc1
InChIInChI=1S/C20H16N2O6/c1-12-17(10-13-2-8-16(9-3-13)28-11-18(23)24)19(25)22(21-12)15-6-4-14(5-7-15)20(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/p-2/b17-10+
InChIKeyPJKSHSVPPIPSRX-LICLKQGHSA-L
XLogP-0.02
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
CID 143348921
4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7303759
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 50887633
(4E)-2-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1122057
(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7428603) is 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(OCC(=O)[O-])cc1.
What is the InChIKey of 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is PJKSHSVPPIPSRX-LICLKQGHSA-L. The full InChI is InChI=1S/C20H16N2O6/c1-12-17(10-13-2-8-16(9-3-13)28-11-18(23)24)19(25)22(21-12)15-6-4-14(5-7-15)20(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/p-2/b17-10+.
What are the key properties of 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 378.34 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7428603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).