ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C20H28BrN7O4 — CID 19517364

IUPACethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3cc(Br)c(C)n3)c(C)n2)CC1
InChIInChI=1S/C20H28BrN7O4/c1-5-32-20(31)26-8-6-25(7-9-26)19(30)15(4)28-11-17(14(3)24-28)22-18(29)12-27-10-16(21)13(2)23-27/h10-11,15H,5-9,12H2,1-4H3,(H,22,29)
InChIKeyKLQUNZGMLJNEHY-UHFFFAOYSA-N
MW510.39 g/mol
LogP1.96
Rot. Bonds6

About ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19517364) has the molecular formula C20H28BrN7O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19517364
Molecular FormulaC20H28BrN7O4
Molecular Weight510.39 g/mol
Exact Mass509.14
IUPAC Nameethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3cc(Br)c(C)n3)c(C)n2)CC1
InChIInChI=1S/C20H28BrN7O4/c1-5-32-20(31)26-8-6-25(7-9-26)19(30)15(4)28-11-17(14(3)24-28)22-18(29)12-27-10-16(21)13(2)23-27/h10-11,15H,5-9,12H2,1-4H3,(H,22,29)
InChIKeyKLQUNZGMLJNEHY-UHFFFAOYSA-N
XLogP1.96
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-[4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19567974
ethyl 4-[2-[3-methyl-4-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19530718
ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340994
ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19537754
ethyl 4-[2-[3-methyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19522677
ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19522064
ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19540018
ethyl 4-[2-[4-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19539711
ethyl 4-[2-[4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19529255
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-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340900
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19517364) is ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3cc(Br)c(C)n3)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is KLQUNZGMLJNEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN7O4/c1-5-32-20(31)26-8-6-25(7-9-26)19(30)15(4)28-11-17(14(3)24-28)22-18(29)12-27-10-16(21)13(2)23-27/h10-11,15H,5-9,12H2,1-4H3,(H,22,29).
What are the key properties of ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 510.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19517364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).