ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C25H29BrClN7O5 — CID 19274632

IUPACethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)c(C)n2)CC1
InChIInChI=1S/C25H29BrClN7O5/c1-4-38-25(37)32-11-9-31(10-12-32)24(36)17(3)34-14-21(16(2)29-34)28-23(35)20-7-8-33(30-20)15-39-22-6-5-18(27)13-19(22)26/h5-8,13-14,17H,4,9-12,15H2,1-3H3,(H,28,35)
InChIKeyFIBURWFAEJDKCV-UHFFFAOYSA-N
MW622.91 g/mol
LogP3.95
Rot. Bonds8

About ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19274632) has the molecular formula C25H29BrClN7O5 and a molecular weight of 622.91 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19274632
Molecular FormulaC25H29BrClN7O5
Molecular Weight622.91 g/mol
Exact Mass621.11
IUPAC Nameethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)c(C)n2)CC1
InChIInChI=1S/C25H29BrClN7O5/c1-4-38-25(37)32-11-9-31(10-12-32)24(36)17(3)34-14-21(16(2)29-34)28-23(35)20-7-8-33(30-20)15-39-22-6-5-18(27)13-19(22)26/h5-8,13-14,17H,4,9-12,15H2,1-3H3,(H,28,35)
InChIKeyFIBURWFAEJDKCV-UHFFFAOYSA-N
XLogP3.95
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19273619
ethyl 4-[2-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19264447
ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19271619
ethyl 4-[2-[4-[(2-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340900
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19274455
ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19517364
ethyl 4-[2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19479476
ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447672
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 4777025
ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447690
ethyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19538675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19274632) is ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is FIBURWFAEJDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrClN7O5/c1-4-38-25(37)32-11-9-31(10-12-32)24(36)17(3)34-14-21(16(2)29-34)28-23(35)20-7-8-33(30-20)15-39-22-6-5-18(27)13-19(22)26/h5-8,13-14,17H,4,9-12,15H2,1-3H3,(H,28,35).
What are the key properties of ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 622.91 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19274632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).