4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide

C17H22BrN5O2 — CID 135533644

IUPAC4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)c(C)c2Br)c(O)c1
InChIInChI=1S/C17H22BrN5O2/c1-5-23(6-2)13-8-7-12(14(24)9-13)10-19-20-17(25)16-15(18)11(3)22(4)21-16/h7-10,24H,5-6H2,1-4H3,(H,20,25)/b19-10+
InChIKeyYJICDFZXCCIMHO-VXLYETTFSA-N
MW408.30 g/mol
LogP2.81
Rot. Bonds6

About 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 135533644) has the molecular formula C17H22BrN5O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID135533644
Molecular FormulaC17H22BrN5O2
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Name4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)c(C)c2Br)c(O)c1
InChIInChI=1S/C17H22BrN5O2/c1-5-23(6-2)13-8-7-12(14(24)9-13)10-19-20-17(25)16-15(18)11(3)22(4)21-16/h7-10,24H,5-6H2,1-4H3,(H,20,25)/b19-10+
InChIKeyYJICDFZXCCIMHO-VXLYETTFSA-N
XLogP2.81
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide (CID 135533644) is 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide is CCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)c(C)c2Br)c(O)c1.
What is the InChIKey of 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is YJICDFZXCCIMHO-VXLYETTFSA-N. The full InChI is InChI=1S/C17H22BrN5O2/c1-5-23(6-2)13-8-7-12(14(24)9-13)10-19-20-17(25)16-15(18)11(3)22(4)21-16/h7-10,24H,5-6H2,1-4H3,(H,20,25)/b19-10+.
What are the key properties of 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 408.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 135533644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).