2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide

C16H16Br2N4O — CID 135533643

IUPAC2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2[nH]ncc2/C=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIInChI=1S/C16H16Br2N4O/c1-10-3-5-11(6-4-10)13-12(7-19-21-13)8-20-22-14(23)15(2)9-16(15,17)18/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)/b20-8+
InChIKeyOXVFVMADJPECDI-DNTJNYDQSA-N
MW440.14 g/mol
LogP3.73
Rot. Bonds4

About 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide

2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide (PubChem CID 135533643) has the molecular formula C16H16Br2N4O and a molecular weight of 440.14 g/mol. Its IUPAC name is 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide
PubChem CID135533643
Molecular FormulaC16H16Br2N4O
Molecular Weight440.14 g/mol
Exact Mass437.97
IUPAC Name2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2[nH]ncc2/C=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIInChI=1S/C16H16Br2N4O/c1-10-3-5-11(6-4-10)13-12(7-19-21-13)8-20-22-14(23)15(2)9-16(15,17)18/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)/b20-8+
InChIKeyOXVFVMADJPECDI-DNTJNYDQSA-N
XLogP3.73
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.14
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135647508
N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-carboxamide
CID 135621572
4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide
CID 135533860
2,5-dichloro-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 1014831
2-(3-methylanilino)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135699390
3-bromo-N-[(Z)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892470
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 1027984
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 135685234
N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-1-carboxamide
CID 135621574
2-methyl-3-phenyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide
CID 135588723

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide (CID 135533643) is 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide is Cc1ccc(-c2[nH]ncc2/C=N/NC(=O)C2(C)CC2(Br)Br)cc1.
What is the InChIKey of 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is OXVFVMADJPECDI-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H16Br2N4O/c1-10-3-5-11(6-4-10)13-12(7-19-21-13)8-20-22-14(23)15(2)9-16(15,17)18/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)/b20-8+.
What are the key properties of 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide?
2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 440.14 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-methyl-N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 135533643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).