N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C16H12Cl2N4O2 — CID 5344288

IUPACN-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n[nH]1
InChIInChI=1S/C16H12Cl2N4O2/c1-9-7-13(21-20-9)16(23)22-19-8-10-5-6-14(24-10)11-3-2-4-12(17)15(11)18/h2-8H,1H3,(H,20,21)(H,22,23)/b19-8+
InChIKeyTVIMOZKHPKMPAB-UFWORHAWSA-N
MW363.20 g/mol
LogP4.05
Rot. Bonds4

About N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 5344288) has the molecular formula C16H12Cl2N4O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID5344288
Molecular FormulaC16H12Cl2N4O2
Molecular Weight363.20 g/mol
Exact Mass362.03
IUPAC NameN-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n[nH]1
InChIInChI=1S/C16H12Cl2N4O2/c1-9-7-13(21-20-9)16(23)22-19-8-10-5-6-14(24-10)11-3-2-4-12(17)15(11)18/h2-8H,1H3,(H,20,21)(H,22,23)/b19-8+
InChIKeyTVIMOZKHPKMPAB-UFWORHAWSA-N
XLogP4.05
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 5344288) is N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n[nH]1.
What is the InChIKey of N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is TVIMOZKHPKMPAB-UFWORHAWSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2/c1-9-7-13(21-20-9)16(23)22-19-8-10-5-6-14(24-10)11-3-2-4-12(17)15(11)18/h2-8H,1H3,(H,20,21)(H,22,23)/b19-8+.
What are the key properties of N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 363.20 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5344288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).