N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide

C22H23BrN4O3 — CID 135641968

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)cc1
InChIInChI=1S/C22H23BrN4O3/c1-2-3-4-11-30-18-8-5-15(6-9-18)19-13-20(26-25-19)22(29)27-24-14-16-12-17(23)7-10-21(16)28/h5-10,12-14,28H,2-4,11H2,1H3,(H,25,26)(H,27,29)/b24-14+
InChIKeyAOWUGFZAAONOQI-ZVHZXABRSA-N
MW471.36 g/mol
LogP4.88
Rot. Bonds9

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135641968) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135641968
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)cc1
InChIInChI=1S/C22H23BrN4O3/c1-2-3-4-11-30-18-8-5-15(6-9-18)19-13-20(26-25-19)22(29)27-24-14-16-12-17(23)7-10-21(16)28/h5-10,12-14,28H,2-4,11H2,1H3,(H,25,26)(H,27,29)/b24-14+
InChIKeyAOWUGFZAAONOQI-ZVHZXABRSA-N
XLogP4.88
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-decoxybenzamide
CID 621481
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135685456
N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3883803
3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 3542747
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450220
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 136762097
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136918229
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890832

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide (CID 135641968) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is AOWUGFZAAONOQI-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-2-3-4-11-30-18-8-5-15(6-9-18)19-13-20(26-25-19)22(29)27-24-14-16-12-17(23)7-10-21(16)28/h5-10,12-14,28H,2-4,11H2,1H3,(H,25,26)(H,27,29)/b24-14+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 471.36 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135641968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).