ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate

C23H21ClF2N4O4 — CID 58810261

IUPACethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate
SMILESCCOC(=O)CCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccccc1
InChIInChI=1S/C23H21ClF2N4O4/c1-2-34-21(31)9-6-10-30(14-7-4-3-5-8-14)23(33)19-13-20(29-28-19)27-22(32)15-11-17(25)18(26)12-16(15)24/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H2,27,28,29,32)
InChIKeyIDDJLAODAPILOA-UHFFFAOYSA-N
MW490.89 g/mol
LogP4.58
Rot. Bonds9

About ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate

ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate (PubChem CID 58810261) has the molecular formula C23H21ClF2N4O4 and a molecular weight of 490.89 g/mol. Its IUPAC name is ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate
PubChem CID58810261
Molecular FormulaC23H21ClF2N4O4
Molecular Weight490.89 g/mol
Exact Mass490.12
IUPAC Nameethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate
SMILESCCOC(=O)CCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccccc1
InChIInChI=1S/C23H21ClF2N4O4/c1-2-34-21(31)9-6-10-30(14-7-4-3-5-8-14)23(33)19-13-20(29-28-19)27-22(32)15-11-17(25)18(26)12-16(15)24/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H2,27,28,29,32)
InChIKeyIDDJLAODAPILOA-UHFFFAOYSA-N
XLogP4.58
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate 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 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate?
The IUPAC name of ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate (CID 58810261) is ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate.
What is the SMILES notation for ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate?
The canonical SMILES for ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate is CCOC(=O)CCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccccc1.
What is the InChIKey of ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate?
The InChIKey is IDDJLAODAPILOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O4/c1-2-34-21(31)9-6-10-30(14-7-4-3-5-8-14)23(33)19-13-20(29-28-19)27-22(32)15-11-17(25)18(26)12-16(15)24/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H2,27,28,29,32).
What are the key properties of ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate?
ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate has a molecular weight of 490.89 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]anilino)butanoate is sourced from PubChem (CID 58810261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).