ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate

C16H14BrFN4O3 — CID 71849779

IUPACethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC#N)c1NC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C16H14BrFN4O3/c1-2-25-16(24)13-9-20-22(5-3-4-19)14(13)21-15(23)10-6-11(17)8-12(18)7-10/h6-9H,2-3,5H2,1H3,(H,21,23)
InChIKeyVRQCINADZAWBTB-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.13
Rot. Bonds6

About ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate

ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate (PubChem CID 71849779) has the molecular formula C16H14BrFN4O3 and a molecular weight of 409.22 g/mol. Its IUPAC name is ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate
PubChem CID71849779
Molecular FormulaC16H14BrFN4O3
Molecular Weight409.22 g/mol
Exact Mass408.02
IUPAC Nameethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC#N)c1NC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C16H14BrFN4O3/c1-2-25-16(24)13-9-20-22(5-3-4-19)14(13)21-15(23)10-6-11(17)8-12(18)7-10/h6-9H,2-3,5H2,1H3,(H,21,23)
InChIKeyVRQCINADZAWBTB-UHFFFAOYSA-N
XLogP3.13
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-(2-bromobenzoyl)-1H-pyrazole-4-carboxylate
CID 3449798
Ethyl 5-amino-1-benzoylpyrazole-4-carboxylate
CID 801218
ethyl 1-(2,2,2-trifluoroethyl)-5-{[3-(trifluoromethyl)benzoyl]amino}-1H-pyrazole-4-carboxylate
CID 56697523
Ethyl 5-{[(4-bromo-2-fluorophenyl)carbonyl]amino}-1-methyl-1H-pyrazole-4-carboxylate
CID 68110014
5-{[(4-Bromo-2-fluorophenyl)carbonyl]amino}-1-methyl-1H-pyrazole-4-carboxylic acid
CID 68110135
Ethyl 5-[(2-fluorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 70075492
Ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305826
1-(6-bromo-7-fluoro-4-oxo-3,4-dihydro-quinazolin-2-yl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 136337172
3-bromo-N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-1-(4-fluorophenyl)pyrazol-5-yl]benzamide
CID 166068141
ethyl 5-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 23857629
3-bromo-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]benzamide
CID 56193977
Ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56541203

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate (CID 71849779) is ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCC#N)c1NC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The InChIKey is VRQCINADZAWBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O3/c1-2-25-16(24)13-9-20-22(5-3-4-19)14(13)21-15(23)10-6-11(17)8-12(18)7-10/h6-9H,2-3,5H2,1H3,(H,21,23).
What are the key properties of ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate?
ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate has a molecular weight of 409.22 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71849779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).