ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate

C13H11ClFN3O3 — CID 75452598

IUPACethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cccc(Cl)c2F)n[nH]1
InChIInChI=1S/C13H11ClFN3O3/c1-2-21-13(20)9-6-10(18-17-9)16-12(19)7-4-3-5-8(14)11(7)15/h3-6H,2H2,1H3,(H2,16,17,18,19)
InChIKeyLKNBBEDXSYSYHZ-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.63
Rot. Bonds4

About ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate

ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate (PubChem CID 75452598) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
PubChem CID75452598
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Nameethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cccc(Cl)c2F)n[nH]1
InChIInChI=1S/C13H11ClFN3O3/c1-2-21-13(20)9-6-10(18-17-9)16-12(19)7-4-3-5-8(14)11(7)15/h3-6H,2H2,1H3,(H2,16,17,18,19)
InChIKeyLKNBBEDXSYSYHZ-UHFFFAOYSA-N
XLogP2.63
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-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-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate (CID 75452598) is ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)c2cccc(Cl)c2F)n[nH]1.
What is the InChIKey of ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The InChIKey is LKNBBEDXSYSYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c1-2-21-13(20)9-6-10(18-17-9)16-12(19)7-4-3-5-8(14)11(7)15/h3-6H,2H2,1H3,(H2,16,17,18,19).
What are the key properties of ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate has a molecular weight of 311.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chloro-2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 75452598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).