N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C17H13FN4O3 — CID 2049001

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H13FN4O3/c18-12-4-1-10(2-5-12)14-8-15(21-20-14)17(25)22-19-9-11-3-6-13(23)7-16(11)24/h1-9,23-24H,(H,20,21)(H,22,25)
InChIKeyZEAWWNQEHFIXNN-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.39
Rot. Bonds4

About N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 2049001) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID2049001
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H13FN4O3/c18-12-4-1-10(2-5-12)14-8-15(21-20-14)17(25)22-19-9-11-3-6-13(23)7-16(11)24/h1-9,23-24H,(H,20,21)(H,22,25)
InChIKeyZEAWWNQEHFIXNN-UHFFFAOYSA-N
XLogP2.39
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.39
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-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 2049001) is N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NN=Cc1ccc(O)cc1O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZEAWWNQEHFIXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c18-12-4-1-10(2-5-12)14-8-15(21-20-14)17(25)22-19-9-11-3-6-13(23)7-16(11)24/h1-9,23-24H,(H,20,21)(H,22,25).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 340.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).