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

C22H18ClF2N5O5 — CID 69277518

IUPAC[2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCNC(=O)COC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H18ClF2N5O5/c1-2-27-19(31)10-35-22(34)17-9-18(28-21(33)13-7-15(24)16(25)8-14(13)23)30(29-17)12-5-3-11(4-6-12)20(26)32/h3-9H,2,10H2,1H3,(H2,26,32)(H,27,31)(H,28,33)
InChIKeyRKJMRVRPQGTYMY-UHFFFAOYSA-N
MW505.87 g/mol
LogP2.45
Rot. Bonds8

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

[2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69277518) has the molecular formula C22H18ClF2N5O5 and a molecular weight of 505.87 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69277518
Molecular FormulaC22H18ClF2N5O5
Molecular Weight505.87 g/mol
Exact Mass505.10
IUPAC Name[2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCNC(=O)COC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C22H18ClF2N5O5/c1-2-27-19(31)10-35-22(34)17-9-18(28-21(33)13-7-15(24)16(25)8-14(13)23)30(29-17)12-5-3-11(4-6-12)20(26)32/h3-9H,2,10H2,1H3,(H2,26,32)(H,27,31)(H,28,33)
InChIKeyRKJMRVRPQGTYMY-UHFFFAOYSA-N
XLogP2.45
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-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

butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69279045
propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276918
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
ethyl 5-[[5-(6-amino-2-pyridinyl)-2-chloro-4-fluorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456303
ethyl 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497025
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
ethyl 5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456247
benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69278454
2-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4,5-difluorobenzamide
CID 55377836
2-chloro-N-[4-(diethylcarbamoyl)phenyl]-4,5-difluorobenzamide
CID 26899774
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963152

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69277518) is [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CCNC(=O)COC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is RKJMRVRPQGTYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O5/c1-2-27-19(31)10-35-22(34)17-9-18(28-21(33)13-7-15(24)16(25)8-14(13)23)30(29-17)12-5-3-11(4-6-12)20(26)32/h3-9H,2,10H2,1H3,(H2,26,32)(H,27,31)(H,28,33).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
[2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 505.87 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69277518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).