N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

C16H20IN5O2 — CID 135533852

IUPACN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)cc2I)c(O)c1
InChIInChI=1S/C16H20IN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-19-16(24)15-13(17)10-21(3)20-15/h6-10,23H,4-5H2,1-3H3,(H,19,24)/b18-9+
InChIKeyKDUSHNHBKOOQNJ-GIJQJNRQSA-N
MW441.27 g/mol
LogP2.34
Rot. Bonds6

About N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 135533852) has the molecular formula C16H20IN5O2 and a molecular weight of 441.27 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID135533852
Molecular FormulaC16H20IN5O2
Molecular Weight441.27 g/mol
Exact Mass441.07
IUPAC NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)cc2I)c(O)c1
InChIInChI=1S/C16H20IN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-19-16(24)15-13(17)10-21(3)20-15/h6-10,23H,4-5H2,1-3H3,(H,19,24)/b18-9+
InChIKeyKDUSHNHBKOOQNJ-GIJQJNRQSA-N
XLogP2.34
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 52.34
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': 'iodine', '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)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (CID 135533852) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is CCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)cc2I)c(O)c1.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is KDUSHNHBKOOQNJ-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H20IN5O2/c1-4-22(5-2)12-7-6-11(14(23)8-12)9-18-19-16(24)15-13(17)10-21(3)20-15/h6-10,23H,4-5H2,1-3H3,(H,19,24)/b18-9+.
What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 441.27 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135533852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).