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

C21H17ClF2N4O4 — CID 69276918

IUPACpropan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCC(C)OC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C21H17ClF2N4O4/c1-10(2)32-21(31)17-9-18(26-20(30)13-7-15(23)16(24)8-14(13)22)28(27-17)12-5-3-11(4-6-12)19(25)29/h3-10H,1-2H3,(H2,25,29)(H,26,30)
InChIKeyYQLDRRILKQHVCG-UHFFFAOYSA-N
MW462.84 g/mol
LogP3.72
Rot. Bonds6

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

propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69276918) has the molecular formula C21H17ClF2N4O4 and a molecular weight of 462.84 g/mol. Its IUPAC name is propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69276918
Molecular FormulaC21H17ClF2N4O4
Molecular Weight462.84 g/mol
Exact Mass462.09
IUPAC Namepropan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESCC(C)OC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C21H17ClF2N4O4/c1-10(2)32-21(31)17-9-18(26-20(30)13-7-15(23)16(24)8-14(13)22)28(27-17)12-5-3-11(4-6-12)19(25)29/h3-10H,1-2H3,(H2,25,29)(H,26,30)
InChIKeyYQLDRRILKQHVCG-UHFFFAOYSA-N
XLogP3.72
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69279045
[2-(ethylamino)-2-oxoethyl] 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277518
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
ethyl 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497025
2-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4,5-difluorobenzamide
CID 55377836
ethyl 5-[[5-(6-amino-2-pyridinyl)-2-chloro-4-fluorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456303
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963152
benzyl 1-(1-amino-3-ethoxy-1,3-dioxopropan-2-yl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69278454
5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 118456284
ethyl 5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456247
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 126962853

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69276918) is propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is CC(C)OC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n(-c2ccc(C(N)=O)cc2)n1.
What is the InChIKey of propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is YQLDRRILKQHVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O4/c1-10(2)32-21(31)17-9-18(26-20(30)13-7-15(23)16(24)8-14(13)22)28(27-17)12-5-3-11(4-6-12)19(25)29/h3-10H,1-2H3,(H2,25,29)(H,26,30).
What are the key properties of propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 462.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(4-carbamoylphenyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69276918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).