N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide

C20H21ClN4O2 — CID 8518628

IUPACN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCc1ccc(Cn2nc(C)c(/C=N\NC(=O)c3cc(C)oc3C)c2Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c1-12-5-7-16(8-6-12)11-25-19(21)18(14(3)24-25)10-22-23-20(26)17-9-13(2)27-15(17)4/h5-10H,11H2,1-4H3,(H,23,26)/b22-10-
InChIKeyQVWKYYMNOZKWDQ-YVNNLAQVSA-N
MW384.87 g/mol
LogP4.18
Rot. Bonds5

About N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide (PubChem CID 8518628) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
PubChem CID8518628
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCc1ccc(Cn2nc(C)c(/C=N\NC(=O)c3cc(C)oc3C)c2Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c1-12-5-7-16(8-6-12)11-25-19(21)18(14(3)24-25)10-22-23-20(26)17-9-13(2)27-15(17)4/h5-10H,11H2,1-4H3,(H,23,26)/b22-10-
InChIKeyQVWKYYMNOZKWDQ-YVNNLAQVSA-N
XLogP4.18
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071564
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 2122618
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 6905700
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
CID 6892777

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide (CID 8518628) is N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide is Cc1ccc(Cn2nc(C)c(/C=N\NC(=O)c3cc(C)oc3C)c2Cl)cc1.
What is the InChIKey of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is QVWKYYMNOZKWDQ-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-12-5-7-16(8-6-12)11-25-19(21)18(14(3)24-25)10-22-23-20(26)17-9-13(2)27-15(17)4/h5-10H,11H2,1-4H3,(H,23,26)/b22-10-.
What are the key properties of N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 8518628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).