ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate

C21H19BrClN3O4 — CID 108761442

IUPACethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C21H19BrClN3O4/c1-3-29-21(28)16-12-24-26(15-7-5-4-6-8-15)19(16)25-20(27)13(2)30-18-10-9-14(23)11-17(18)22/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyDMVWOPZSWHWXSW-UHFFFAOYSA-N
MW492.76 g/mol
LogP4.87
Rot. Bonds7

About ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 108761442) has the molecular formula C21H19BrClN3O4 and a molecular weight of 492.76 g/mol. Its IUPAC name is ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate
PubChem CID108761442
Molecular FormulaC21H19BrClN3O4
Molecular Weight492.76 g/mol
Exact Mass491.02
IUPAC Nameethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C21H19BrClN3O4/c1-3-29-21(28)16-12-24-26(15-7-5-4-6-8-15)19(16)25-20(27)13(2)30-18-10-9-14(23)11-17(18)22/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyDMVWOPZSWHWXSW-UHFFFAOYSA-N
XLogP4.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 5014321
ethyl 1-phenyl-5-[2-(4-propan-2-ylphenoxy)propanoylamino]pyrazole-4-carboxylate
CID 108761447
ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 4547350
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19533369
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
2-(2-bromo-4-chlorophenoxy)-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548071
ethyl 5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19456865
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate
CID 108775848
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19535713

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate (CID 108761442) is ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)Oc1ccc(Cl)cc1Br.
What is the InChIKey of ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is DMVWOPZSWHWXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O4/c1-3-29-21(28)16-12-24-26(15-7-5-4-6-8-15)19(16)25-20(27)13(2)30-18-10-9-14(23)11-17(18)22/h4-13H,3H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 492.76 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 108761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).