3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C23H22N6O3 — CID 135460575

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)ccc1O
InChIInChI=1S/C23H22N6O3/c1-14-22(15(2)29(28-14)17-7-5-4-6-8-17)18-12-19(26-25-18)23(31)27-24-13-16-9-10-20(30)21(11-16)32-3/h4-13,30H,1-3H3,(H,25,26)(H,27,31)/b24-13+
InChIKeyXCLZRELGPCDKFM-ZMOGYAJESA-N
MW430.47 g/mol
LogP3.36
Rot. Bonds6

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135460575) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135460575
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)ccc1O
InChIInChI=1S/C23H22N6O3/c1-14-22(15(2)29(28-14)17-7-5-4-6-8-17)18-12-19(26-25-18)23(31)27-24-13-16-9-10-20(30)21(11-16)32-3/h4-13,30H,1-3H3,(H,25,26)(H,27,31)/b24-13+
InChIKeyXCLZRELGPCDKFM-ZMOGYAJESA-N
XLogP3.36
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135460575) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)ccc1O.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is XCLZRELGPCDKFM-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-22(15(2)29(28-14)17-7-5-4-6-8-17)18-12-19(26-25-18)23(31)27-24-13-16-9-10-20(30)21(11-16)32-3/h4-13,30H,1-3H3,(H,25,26)(H,27,31)/b24-13+.
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135460575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).