ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate

C16H15BrFN3O3 — CID 122522230

IUPACethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C16H15BrFN3O3/c1-2-24-16(23)14-13(19-15(22)11-7-12(11)18)8-21(20-14)10-5-3-4-9(17)6-10/h3-6,8,11-12H,2,7H2,1H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyIQRGHKDKUQKFPU-NEPJUHHUSA-N
MW396.22 g/mol
LogP3.11
Rot. Bonds5

About ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate

ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate (PubChem CID 122522230) has the molecular formula C16H15BrFN3O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate
PubChem CID122522230
Molecular FormulaC16H15BrFN3O3
Molecular Weight396.22 g/mol
Exact Mass395.03
IUPAC Nameethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C16H15BrFN3O3/c1-2-24-16(23)14-13(19-15(22)11-7-12(11)18)8-21(20-14)10-5-3-4-9(17)6-10/h3-6,8,11-12H,2,7H2,1H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyIQRGHKDKUQKFPU-NEPJUHHUSA-N
XLogP3.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-bromophenyl)-4-[(2-fluorocyclopropyl)amino]pyrazole-3-carboxylate
CID 122508760
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CID 122522189
ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate
CID 122522214
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233
ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
CID 122522198
1-(3-bromophenyl)-4-(carbamoylamino)pyrazole-3-carboxamide
CID 11313329
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 16839281
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025
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CID 7386837

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate (CID 122522230) is ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)cc1NC(=O)[C@@H]1C[C@@H]1F.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate?
The InChIKey is IQRGHKDKUQKFPU-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H15BrFN3O3/c1-2-24-16(23)14-13(19-15(22)11-7-12(11)18)8-21(20-14)10-5-3-4-9(17)6-10/h3-6,8,11-12H,2,7H2,1H3,(H,19,22)/t11-,12+/m1/s1.
What are the key properties of ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 396.22 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122522230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).