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

C20H22BrN5O3 — CID 19559912

IUPACethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C20H22BrN5O3/c1-4-29-20(28)16-12-22-26(15-8-6-5-7-9-15)19(16)23-17(27)10-11-25-14(3)18(21)13(2)24-25/h5-9,12H,4,10-11H2,1-3H3,(H,23,27)
InChIKeyCVXQBHDBCOPWKZ-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.65
Rot. Bonds7

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

ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19559912) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
PubChem CID19559912
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Nameethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C20H22BrN5O3/c1-4-29-20(28)16-12-22-26(15-8-6-5-7-9-15)19(16)23-17(27)10-11-25-14(3)18(21)13(2)24-25/h5-9,12H,4,10-11H2,1-3H3,(H,23,27)
InChIKeyCVXQBHDBCOPWKZ-UHFFFAOYSA-N
XLogP3.65
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19550193
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
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
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
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-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477715
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (CID 19559912) is ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1nc(C)c(Br)c1C.
What is the InChIKey of ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is CVXQBHDBCOPWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-4-29-20(28)16-12-22-26(15-8-6-5-7-9-15)19(16)23-17(27)10-11-25-14(3)18(21)13(2)24-25/h5-9,12H,4,10-11H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 460.33 g/mol, XLogP of 3.65, 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-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19559912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).