4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

C13H13ClN4O3 — CID 135588694

IUPAC4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2c(Cl)cnn2C)c1O
InChIInChI=1S/C13H13ClN4O3/c1-18-11(9(14)7-16-18)13(20)17-15-6-8-4-3-5-10(21-2)12(8)19/h3-7,19H,1-2H3,(H,17,20)/b15-6+
InChIKeyYBUKBYKCADVMCL-GIDUJCDVSA-N
MW308.73 g/mol
LogP1.55
Rot. Bonds4

About 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 135588694) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID135588694
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2c(Cl)cnn2C)c1O
InChIInChI=1S/C13H13ClN4O3/c1-18-11(9(14)7-16-18)13(20)17-15-6-8-4-3-5-10(21-2)12(8)19/h3-7,19H,1-2H3,(H,17,20)/b15-6+
InChIKeyYBUKBYKCADVMCL-GIDUJCDVSA-N
XLogP1.55
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 5410779
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
CID 136663553
[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6874154
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
5-chloro-2-hydroxy-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 5044456
2-chloro-N-[4-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 1246601
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 136697524
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 135606342
4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 5434440
4-acetamido-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749454

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 135588694) is 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is COc1cccc(/C=N/NC(=O)c2c(Cl)cnn2C)c1O.
What is the InChIKey of 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is YBUKBYKCADVMCL-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-18-11(9(14)7-16-18)13(20)17-15-6-8-4-3-5-10(21-2)12(8)19/h3-7,19H,1-2H3,(H,17,20)/b15-6+.
What are the key properties of 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 135588694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).