4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

C14H15ClN4O3 — CID 5410779

IUPAC4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2c(Cl)cnn2C)cc1OC
InChIInChI=1S/C14H15ClN4O3/c1-19-13(10(15)8-17-19)14(20)18-16-7-9-4-5-11(21-2)12(6-9)22-3/h4-8H,1-3H3,(H,18,20)/b16-7-
InChIKeyDTDBMDPARDLUSC-APSNUPSMSA-N
MW322.75 g/mol
LogP1.85
Rot. Bonds5

About 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 5410779) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID5410779
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2c(Cl)cnn2C)cc1OC
InChIInChI=1S/C14H15ClN4O3/c1-19-13(10(15)8-17-19)14(20)18-16-7-9-4-5-11(21-2)12(6-9)22-3/h4-8H,1-3H3,(H,18,20)/b16-7-
InChIKeyDTDBMDPARDLUSC-APSNUPSMSA-N
XLogP1.85
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 6874539
4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 135588694
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
4-chloro-1-methyl-N-[(3-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 831864
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
4-chloro-N-(2-methoxy-5-methylphenyl)-1-methylpyrazole-5-carboxamide
CID 6465441
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
5-chloro-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 5057069
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
5-bromo-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 5437060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 5410779) is 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is COc1ccc(/C=N\NC(=O)c2c(Cl)cnn2C)cc1OC.
What is the InChIKey of 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is DTDBMDPARDLUSC-APSNUPSMSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-19-13(10(15)8-17-19)14(20)18-16-7-9-4-5-11(21-2)12(6-9)22-3/h4-8H,1-3H3,(H,18,20)/b16-7-.
What are the key properties of 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 322.75 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 5410779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).