(E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid

C15H14Cl2N4O4 — CID 6210426

IUPAC(E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)N/N=C\C(Cl)=C(/Cl)C(=O)O)o2)n1
InChIInChI=1S/C15H14Cl2N4O4/c1-8-5-9(2)21(20-8)7-10-3-4-12(25-10)14(22)19-18-6-11(16)13(17)15(23)24/h3-6H,7H2,1-2H3,(H,19,22)(H,23,24)/b13-11+,18-6-
InChIKeyYHLFZOWPQCBRBG-KXGGETMJSA-N
MW385.21 g/mol
LogP2.63
Rot. Bonds6

About (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid

(E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid (PubChem CID 6210426) has the molecular formula C15H14Cl2N4O4 and a molecular weight of 385.21 g/mol. Its IUPAC name is (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid.

Molecular Properties

Compound Name(E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid
PubChem CID6210426
Molecular FormulaC15H14Cl2N4O4
Molecular Weight385.21 g/mol
Exact Mass384.04
IUPAC Name(E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)N/N=C\C(Cl)=C(/Cl)C(=O)O)o2)n1
InChIInChI=1S/C15H14Cl2N4O4/c1-8-5-9(2)21(20-8)7-10-3-4-12(25-10)14(22)19-18-6-11(16)13(17)15(23)24/h3-6H,7H2,1-2H3,(H,19,22)(H,23,24)/b13-11+,18-6-
InChIKeyYHLFZOWPQCBRBG-KXGGETMJSA-N
XLogP2.63
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 171130993
sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19616340
N-cyclopentyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19466000
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 4770745
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 831746
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 19467753
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide
CID 19466051
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19466107
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 19465995
N-(2-bromo-4,6-difluorophenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 4694399
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 98332411
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 35333649

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid?
The IUPAC name of (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid (CID 6210426) is (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid.
What is the SMILES notation for (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid?
The canonical SMILES for (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid is Cc1cc(C)n(Cc2ccc(C(=O)N/N=C\C(Cl)=C(/Cl)C(=O)O)o2)n1.
What is the InChIKey of (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid?
The InChIKey is YHLFZOWPQCBRBG-KXGGETMJSA-N. The full InChI is InChI=1S/C15H14Cl2N4O4/c1-8-5-9(2)21(20-8)7-10-3-4-12(25-10)14(22)19-18-6-11(16)13(17)15(23)24/h3-6H,7H2,1-2H3,(H,19,22)(H,23,24)/b13-11+,18-6-.
What are the key properties of (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid?
(E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid has a molecular weight of 385.21 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-2,3-dichloro-4-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]hydrazinylidene]but-2-enoic acid is sourced from PubChem (CID 6210426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).