4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide

C20H24BrN5O2 — CID 5433138

IUPAC4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C20H24BrN5O2/c1-12(23-24-20(28)18-17(21)13(2)26(3)25-18)14-8-10-16(11-9-14)22-19(27)15-6-4-5-7-15/h8-11,15H,4-7H2,1-3H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyGNPLSXYJCPAVAO-FSJBWODESA-N
MW446.35 g/mol
LogP3.77
Rot. Bonds5

About 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 5433138) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID5433138
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C20H24BrN5O2/c1-12(23-24-20(28)18-17(21)13(2)26(3)25-18)14-8-10-16(11-9-14)22-19(27)15-6-4-5-7-15/h8-11,15H,4-7H2,1-3H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyGNPLSXYJCPAVAO-FSJBWODESA-N
XLogP3.77
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide (CID 5433138) is 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide is C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1.
What is the InChIKey of 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is GNPLSXYJCPAVAO-FSJBWODESA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-12(23-24-20(28)18-17(21)13(2)26(3)25-18)14-8-10-16(11-9-14)22-19(27)15-6-4-5-7-15/h8-11,15H,4-7H2,1-3H3,(H,22,27)(H,24,28)/b23-12+.
What are the key properties of 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 446.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 5433138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).