cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

C21H23ClF2N4O5 — CID 69277509

IUPACcyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(C(N)=O)n1nc(C(=O)OC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C21H23ClF2N4O5/c1-2-32-20(18(25)29)28-17(26-19(30)12-8-14(23)15(24)9-13(12)22)10-16(27-28)21(31)33-11-6-4-3-5-7-11/h8-11,20H,2-7H2,1H3,(H2,25,29)(H,26,30)
InChIKeyAUECKZQZAHERJN-UHFFFAOYSA-N
MW484.89 g/mol
LogP3.58
Rot. Bonds8

About cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69277509) has the molecular formula C21H23ClF2N4O5 and a molecular weight of 484.89 g/mol. Its IUPAC name is cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69277509
Molecular FormulaC21H23ClF2N4O5
Molecular Weight484.89 g/mol
Exact Mass484.13
IUPAC Namecyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCOC(C(N)=O)n1nc(C(=O)OC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C21H23ClF2N4O5/c1-2-32-20(18(25)29)28-17(26-19(30)12-8-14(23)15(24)9-13(12)22)10-16(27-28)21(31)33-11-6-4-3-5-7-11/h8-11,20H,2-7H2,1H3,(H2,25,29)(H,26,30)
InChIKeyAUECKZQZAHERJN-UHFFFAOYSA-N
XLogP3.58
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
ethyl 4-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]benzoate
CID 15948586
Ethyl 5-(2-chloro-4,5-difluoro-benzoylamino)-1H-pyrazole-3-carboxylate
CID 57571532
Cyclohexyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895142
Benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895348
Butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895804
Butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68896596
Ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68896870
Butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68896928
Benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68897250
Ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68898442

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69277509) is cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CCOC(C(N)=O)n1nc(C(=O)OC2CCCCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is AUECKZQZAHERJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O5/c1-2-32-20(18(25)29)28-17(26-19(30)12-8-14(23)15(24)9-13(12)22)10-16(27-28)21(31)33-11-6-4-3-5-7-11/h8-11,20H,2-7H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 484.89 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69277509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).