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

C19H22BrN5O2 — CID 5431557

IUPAC4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C19H22BrN5O2/c1-11(22-23-19(27)17-16(20)12(2)24-25(17)3)14-8-5-9-15(10-14)21-18(26)13-6-4-7-13/h5,8-10,13H,4,6-7H2,1-3H3,(H,21,26)(H,23,27)/b22-11+
InChIKeyKHSSMWYODSZZSL-SSDVNMTOSA-N
MW432.32 g/mol
LogP3.38
Rot. Bonds5

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

4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 5431557) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID5431557
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C19H22BrN5O2/c1-11(22-23-19(27)17-16(20)12(2)24-25(17)3)14-8-5-9-15(10-14)21-18(26)13-6-4-7-13/h5,8-10,13H,4,6-7H2,1-3H3,(H,21,26)(H,23,27)/b22-11+
InChIKeyKHSSMWYODSZZSL-SSDVNMTOSA-N
XLogP3.38
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.38
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-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 5431557) is 4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of 4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is KHSSMWYODSZZSL-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c1-11(22-23-19(27)17-16(20)12(2)24-25(17)3)14-8-5-9-15(10-14)21-18(26)13-6-4-7-13/h5,8-10,13H,4,6-7H2,1-3H3,(H,21,26)(H,23,27)/b22-11+.
What are the key properties of 4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-bromo-N-[(E)-1-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 3.38, 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-[3-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 5431557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).