N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide

C22H24N4O3 — CID 135648516

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(CC(C)C)cc3)n[nH]2)c1O
InChIInChI=1S/C22H24N4O3/c1-14(2)11-15-7-9-16(10-8-15)18-12-19(25-24-18)22(28)26-23-13-17-5-4-6-20(29-3)21(17)27/h4-10,12-14,27H,11H2,1-3H3,(H,24,25)(H,26,28)/b23-13+
InChIKeyHGPAFCWOKBBGJP-YDZHTSKRSA-N
MW392.46 g/mol
LogP3.75
Rot. Bonds7

About N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135648516) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID135648516
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(CC(C)C)cc3)n[nH]2)c1O
InChIInChI=1S/C22H24N4O3/c1-14(2)11-15-7-9-16(10-8-15)18-12-19(25-24-18)22(28)26-23-13-17-5-4-6-20(29-3)21(17)27/h4-10,12-14,27H,11H2,1-3H3,(H,24,25)(H,26,28)/b23-13+
InChIKeyHGPAFCWOKBBGJP-YDZHTSKRSA-N
XLogP3.75
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(2-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
CID 1185578
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135615774
N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
CID 6863551
3-(4-bromophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135648502
N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135446787
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136750123
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641984
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 6869510
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890693
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 1128568

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (CID 135648516) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is COc1cccc(/C=N/NC(=O)c2cc(-c3ccc(CC(C)C)cc3)n[nH]2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is HGPAFCWOKBBGJP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(2)11-15-7-9-16(10-8-15)18-12-19(25-24-18)22(28)26-23-13-17-5-4-6-20(29-3)21(17)27/h4-10,12-14,27H,11H2,1-3H3,(H,24,25)(H,26,28)/b23-13+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135648516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).