ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate

C19H20BrN5O3 — CID 19570151

IUPACethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1ncc(Br)c1C
InChIInChI=1S/C19H20BrN5O3/c1-3-28-19(27)15-11-22-25(14-7-5-4-6-8-14)18(15)23-17(26)9-10-24-13(2)16(20)12-21-24/h4-8,11-12H,3,9-10H2,1-2H3,(H,23,26)
InChIKeyDDYPSJYYLFPVJY-UHFFFAOYSA-N
MW446.31 g/mol
LogP3.35
Rot. Bonds7

About ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19570151) has the molecular formula C19H20BrN5O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
PubChem CID19570151
Molecular FormulaC19H20BrN5O3
Molecular Weight446.31 g/mol
Exact Mass445.07
IUPAC Nameethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1ncc(Br)c1C
InChIInChI=1S/C19H20BrN5O3/c1-3-28-19(27)15-11-22-25(14-7-5-4-6-8-14)18(15)23-17(26)9-10-24-13(2)16(20)12-21-24/h4-8,11-12H,3,9-10H2,1-2H3,(H,23,26)
InChIKeyDDYPSJYYLFPVJY-UHFFFAOYSA-N
XLogP3.35
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19559912
ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19550193
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19541749
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19533369
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108761389
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (CID 19570151) is ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1ncc(Br)c1C.
What is the InChIKey of ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is DDYPSJYYLFPVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O3/c1-3-28-19(27)15-11-22-25(14-7-5-4-6-8-14)18(15)23-17(26)9-10-24-13(2)16(20)12-21-24/h4-8,11-12H,3,9-10H2,1-2H3,(H,23,26).
What are the key properties of ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 446.31 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19570151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).