N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide

C21H20Cl2N4O — CID 6889159

IUPACN-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)[nH]n2)cc1
InChIInChI=1S/C21H20Cl2N4O/c1-13(2)9-14-3-5-15(6-4-14)19-11-20(26-25-19)21(28)27-24-12-16-7-8-17(22)10-18(16)23/h3-8,10-13H,9H2,1-2H3,(H,25,26)(H,27,28)/b24-12+
InChIKeyIJQKVPAOYXMYGD-WYMPLXKRSA-N
MW415.32 g/mol
LogP5.35
Rot. Bonds6

About N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 6889159) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID6889159
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)[nH]n2)cc1
InChIInChI=1S/C21H20Cl2N4O/c1-13(2)9-14-3-5-15(6-4-14)19-11-20(26-25-19)21(28)27-24-12-16-7-8-17(22)10-18(16)23/h3-8,10-13H,9H2,1-2H3,(H,25,26)(H,27,28)/b24-12+
InChIKeyIJQKVPAOYXMYGD-WYMPLXKRSA-N
XLogP5.35
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (CID 6889159) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is CC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)[nH]n2)cc1.
What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IJQKVPAOYXMYGD-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-13(2)9-14-3-5-15(6-4-14)19-11-20(26-25-19)21(28)27-24-12-16-7-8-17(22)10-18(16)23/h3-8,10-13H,9H2,1-2H3,(H,25,26)(H,27,28)/b24-12+.
What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 415.32 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6889159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).