ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

C17H20BrFN4O3 — CID 56541203

IUPACethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C17H20BrFN4O3/c1-4-26-17(25)13-8-20-23(3)16(13)21-15(24)10-22(2)9-11-7-12(18)5-6-14(11)19/h5-8H,4,9-10H2,1-3H3,(H,21,24)
InChIKeyIVBHTGBJPGHGNJ-UHFFFAOYSA-N
MW427.27 g/mol
LogP2.57
Rot. Bonds7

About ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 56541203) has the molecular formula C17H20BrFN4O3 and a molecular weight of 427.27 g/mol. Its IUPAC name is ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID56541203
Molecular FormulaC17H20BrFN4O3
Molecular Weight427.27 g/mol
Exact Mass426.07
IUPAC Nameethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C17H20BrFN4O3/c1-4-26-17(25)13-8-20-23(3)16(13)21-15(24)10-22(2)9-11-7-12(18)5-6-14(11)19/h5-8H,4,9-10H2,1-3H3,(H,21,24)
InChIKeyIVBHTGBJPGHGNJ-UHFFFAOYSA-N
XLogP2.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 44574689
Ethyl 5-(benzylcarbamoylamino)-1-methylpyrazole-4-carboxylate
CID 44574654
Ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3443450
Ethyl 5-[(3-bromo-5-fluorobenzoyl)amino]-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71849779
Ethyl 5-{[(4-bromo-2-fluorophenyl)carbonyl]amino}-1-methyl-1H-pyrazole-4-carboxylate
CID 68110014
Ethyl 5-[(2-fluorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 70075492
Cis-ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135682807
6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136432091
ethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 17444705
1-[2-[[4-Bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502634
1-[2-[[4-Bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502639
Ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19519701

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 56541203) is ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN(C)Cc1cc(Br)ccc1F.
What is the InChIKey of ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is IVBHTGBJPGHGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O3/c1-4-26-17(25)13-8-20-23(3)16(13)21-15(24)10-22(2)9-11-7-12(18)5-6-14(11)19/h5-8H,4,9-10H2,1-3H3,(H,21,24).
What are the key properties of ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 427.27 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).