2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C21H29N7O6 — CID 19487765

IUPAC2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccnn3C(C)C(=O)O)c(C)n2)CC1
InChIInChI=1S/C21H29N7O6/c1-5-34-21(33)26-10-8-25(9-11-26)19(30)14(3)27-12-16(13(2)24-27)23-18(29)17-6-7-22-28(17)15(4)20(31)32/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,23,29)(H,31,32)
InChIKeyVTTFLZZZROHYQO-UHFFFAOYSA-N
MW475.51 g/mol
LogP1.15
Rot. Bonds7

About 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487765) has the molecular formula C21H29N7O6 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487765
Molecular FormulaC21H29N7O6
Molecular Weight475.51 g/mol
Exact Mass475.22
IUPAC Name2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccnn3C(C)C(=O)O)c(C)n2)CC1
InChIInChI=1S/C21H29N7O6/c1-5-34-21(33)26-10-8-25(9-11-26)19(30)14(3)27-12-16(13(2)24-27)23-18(29)17-6-7-22-28(17)15(4)20(31)32/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,23,29)(H,31,32)
InChIKeyVTTFLZZZROHYQO-UHFFFAOYSA-N
XLogP1.15
TPSA151.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

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
ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340994
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
ethyl 4-[2-[4-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19446058
ethyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19538675
ethyl 4-[2-[4-(benzylcarbamothioylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447639
2-[5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487828
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-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447669
ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19449765
ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19537754

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19487765) is 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccnn3C(C)C(=O)O)c(C)n2)CC1.
What is the InChIKey of 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VTTFLZZZROHYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O6/c1-5-34-21(33)26-10-8-25(9-11-26)19(30)14(3)27-12-16(13(2)24-27)23-18(29)17-6-7-22-28(17)15(4)20(31)32/h6-7,12,14-15H,5,8-11H2,1-4H3,(H,23,29)(H,31,32).
What are the key properties of 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 475.51 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).