[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate

C18H15IN4O4 — CID 3697968

IUPAC[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate
SMILESCc1occc1C(=O)NN=Cc1ccc(OC(=O)c2c(I)cnn2C)cc1
InChIInChI=1S/C18H15IN4O4/c1-11-14(7-8-26-11)17(24)22-20-9-12-3-5-13(6-4-12)27-18(25)16-15(19)10-21-23(16)2/h3-10H,1-2H3,(H,22,24)
InChIKeyXJRPNCCTOHHJRB-UHFFFAOYSA-N
MW478.25 g/mol
LogP2.91
Rot. Bonds5

About [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate

[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate (PubChem CID 3697968) has the molecular formula C18H15IN4O4 and a molecular weight of 478.25 g/mol. Its IUPAC name is [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate
PubChem CID3697968
Molecular FormulaC18H15IN4O4
Molecular Weight478.25 g/mol
Exact Mass478.01
IUPAC Name[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate
SMILESCc1occc1C(=O)NN=Cc1ccc(OC(=O)c2c(I)cnn2C)cc1
InChIInChI=1S/C18H15IN4O4/c1-11-14(7-8-26-11)17(24)22-20-9-12-3-5-13(6-4-12)27-18(25)16-15(19)10-21-23(16)2/h3-10H,1-2H3,(H,22,24)
InChIKeyXJRPNCCTOHHJRB-UHFFFAOYSA-N
XLogP2.91
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5240816
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 135781724
[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
CID 4252784
2-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]furan-3-carboxamide
CID 5412695
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 136672376
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 761682
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 872797
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 136851848
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[2,6-dimethoxy-4-[(Z)-[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 5412697
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3736032
2-methyl-N-[(5-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 761677

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate?
The IUPAC name of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate (CID 3697968) is [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate is Cc1occc1C(=O)NN=Cc1ccc(OC(=O)c2c(I)cnn2C)cc1.
What is the InChIKey of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate?
The InChIKey is XJRPNCCTOHHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN4O4/c1-11-14(7-8-26-11)17(24)22-20-9-12-3-5-13(6-4-12)27-18(25)16-15(19)10-21-23(16)2/h3-10H,1-2H3,(H,22,24).
What are the key properties of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate?
[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate has a molecular weight of 478.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 3697968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).