N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C18H16N4O3 — CID 135411614

IUPACN-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)cc(O)c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H16N4O3/c1-11-7-13(23)8-17(24)14(11)10-19-22-18(25)16-9-15(20-21-16)12-5-3-2-4-6-12/h2-10,23-24H,1H3,(H,20,21)(H,22,25)/b19-10+
InChIKeyFMKUBSFGSJTHOP-VXLYETTFSA-N
MW336.35 g/mol
LogP2.56
Rot. Bonds4

About N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 135411614) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID135411614
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)cc(O)c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H16N4O3/c1-11-7-13(23)8-17(24)14(11)10-19-22-18(25)16-9-15(20-21-16)12-5-3-2-4-6-12/h2-10,23-24H,1H3,(H,20,21)(H,22,25)/b19-10+
InChIKeyFMKUBSFGSJTHOP-VXLYETTFSA-N
XLogP2.56
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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 N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 135411614) is N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is Cc1cc(O)cc(O)c1/C=N/NC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is FMKUBSFGSJTHOP-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-7-13(23)8-17(24)14(11)10-19-22-18(25)16-9-15(20-21-16)12-5-3-2-4-6-12/h2-10,23-24H,1H3,(H,20,21)(H,22,25)/b19-10+.
What are the key properties of N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135411614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).