ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate

C14H15ClN4O2 — CID 2729923

IUPACethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NN=Cc2cccc(Cl)c2)n[nH]c1C
InChIInChI=1S/C14H15ClN4O2/c1-3-21-14(20)12-9(2)17-19-13(12)18-16-8-10-5-4-6-11(15)7-10/h4-8H,3H2,1-2H3,(H2,17,18,19)
InChIKeyZZTYQOJTDDUWNK-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.99
Rot. Bonds5

About ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 2729923) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID2729923
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Nameethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NN=Cc2cccc(Cl)c2)n[nH]c1C
InChIInChI=1S/C14H15ClN4O2/c1-3-21-14(20)12-9(2)17-19-13(12)18-16-8-10-5-4-6-11(15)7-10/h4-8H,3H2,1-2H3,(H2,17,18,19)
InChIKeyZZTYQOJTDDUWNK-UHFFFAOYSA-N
XLogP2.99
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 2729923) is ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NN=Cc2cccc(Cl)c2)n[nH]c1C.
What is the InChIKey of ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is ZZTYQOJTDDUWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-3-21-14(20)12-9(2)17-19-13(12)18-16-8-10-5-4-6-11(15)7-10/h4-8H,3H2,1-2H3,(H2,17,18,19).
What are the key properties of ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2729923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).