ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

C18H16BrCl2N5O3 — CID 19267109

IUPACethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)nn1C
InChIInChI=1S/C18H16BrCl2N5O3/c1-3-29-18(28)15-7-14(23-25(15)2)17(27)22-16-11(19)9-26(24-16)8-10-4-5-12(20)13(21)6-10/h4-7,9H,3,8H2,1-2H3,(H,22,24,27)
InChIKeyQMROZUJTFCDIFZ-UHFFFAOYSA-N
MW501.17 g/mol
LogP4.16
Rot. Bonds6

About ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19267109) has the molecular formula C18H16BrCl2N5O3 and a molecular weight of 501.17 g/mol. Its IUPAC name is ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19267109
Molecular FormulaC18H16BrCl2N5O3
Molecular Weight501.17 g/mol
Exact Mass498.98
IUPAC Nameethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)nn1C
InChIInChI=1S/C18H16BrCl2N5O3/c1-3-29-18(28)15-7-14(23-25(15)2)17(27)22-16-11(19)9-26(24-16)8-10-4-5-12(20)13(21)6-10/h4-7,9H,3,8H2,1-2H3,(H,22,24,27)
InChIKeyQMROZUJTFCDIFZ-UHFFFAOYSA-N
XLogP4.16
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.17
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476152
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267982
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19345156
2-[5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487618
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19345106
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474899
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468518
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345139
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19262280
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (CID 19267109) is ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)nn1C.
What is the InChIKey of ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is QMROZUJTFCDIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2N5O3/c1-3-29-18(28)15-7-14(23-25(15)2)17(27)22-16-11(19)9-26(24-16)8-10-4-5-12(20)13(21)6-10/h4-7,9H,3,8H2,1-2H3,(H,22,24,27).
What are the key properties of ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 501.17 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19267109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).