ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate

C15H17Cl2N3O3 — CID 174988664

IUPACethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C(Cl)=CC=CC1(Cl)NC(=O)c1cn(C)nc1C
InChIInChI=1S/C15H17Cl2N3O3/c1-4-23-14(22)12-11(16)6-5-7-15(12,17)18-13(21)10-8-20(3)19-9(10)2/h5-8,12H,4H2,1-3H3,(H,18,21)
InChIKeyKYGSDJWJMJJZIW-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate

ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 174988664) has the molecular formula C15H17Cl2N3O3 and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate
PubChem CID174988664
Molecular FormulaC15H17Cl2N3O3
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nameethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C(Cl)=CC=CC1(Cl)NC(=O)c1cn(C)nc1C
InChIInChI=1S/C15H17Cl2N3O3/c1-4-23-14(22)12-11(16)6-5-7-15(12,17)18-13(21)10-8-20(3)19-9(10)2/h5-8,12H,4H2,1-3H3,(H,18,21)
InChIKeyKYGSDJWJMJJZIW-UHFFFAOYSA-N
XLogP2.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate (CID 174988664) is ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C(Cl)=CC=CC1(Cl)NC(=O)c1cn(C)nc1C.
What is the InChIKey of ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is KYGSDJWJMJJZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O3/c1-4-23-14(22)12-11(16)6-5-7-15(12,17)18-13(21)10-8-20(3)19-9(10)2/h5-8,12H,4H2,1-3H3,(H,18,21).
What are the key properties of ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate?
ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichloro-6-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 174988664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).