3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate

C16H11N2O4- — CID 7481893

IUPAC3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C16H12N2O4/c1-10-14(9-13-6-3-7-22-13)15(19)18(17-10)12-5-2-4-11(8-12)16(20)21/h2-9H,1H3,(H,20,21)/p-1/b14-9-
InChIKeyAJVPWHWNMOSOJG-ZROIWOOFSA-M
MW295.27 g/mol
LogP1.45
Rot. Bonds3

About 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate

3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7481893) has the molecular formula C16H11N2O4- and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7481893
Molecular FormulaC16H11N2O4-
Molecular Weight295.27 g/mol
Exact Mass295.07
IUPAC Name3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C16H12N2O4/c1-10-14(9-13-6-3-7-22-13)15(19)18(17-10)12-5-2-4-11(8-12)16(20)21/h2-9H,1H3,(H,20,21)/p-1/b14-9-
InChIKeyAJVPWHWNMOSOJG-ZROIWOOFSA-M
XLogP1.45
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
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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Related Compounds

3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7414761
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130
3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7481893) is 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate is CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccco1.
What is the InChIKey of 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is AJVPWHWNMOSOJG-ZROIWOOFSA-M. The full InChI is InChI=1S/C16H12N2O4/c1-10-14(9-13-6-3-7-22-13)15(19)18(17-10)12-5-2-4-11(8-12)16(20)21/h2-9H,1H3,(H,20,21)/p-1/b14-9-.
What are the key properties of 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate?
3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 295.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7481893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).