(2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid

C17H24N4O6 — CID 68989973

IUPAC(2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
SMILESCCOC(=O)c1cc(C2CC2)nn1CC[C@@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C17H24N4O6/c1-2-27-15(22)14-9-13(11-3-4-11)18-21(14)6-5-12-10-19(16(23)24)7-8-20(12)17(25)26/h9,11-12H,2-8,10H2,1H3,(H,23,24)(H,25,26)/t12-/m1/s1
InChIKeyFLMDMEZSMJAWQA-GFCCVEGCSA-N
MW380.40 g/mol
LogP1.67
Rot. Bonds6

About (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68989973) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68989973
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name(2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
SMILESCCOC(=O)c1cc(C2CC2)nn1CC[C@@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C17H24N4O6/c1-2-27-15(22)14-9-13(11-3-4-11)18-21(14)6-5-12-10-19(16(23)24)7-8-20(12)17(25)26/h9,11-12H,2-8,10H2,1H3,(H,23,24)(H,25,26)/t12-/m1/s1
InChIKeyFLMDMEZSMJAWQA-GFCCVEGCSA-N
XLogP1.67
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Cyclopropyl-1-ethyl-1H-pyrazole-5-carboxylic acid
CID 25220763
Ethyl 5-isopropyl-1-methyl-1H-pyrazole-3-carboxylate
CID 37818508
Ethyl 1-{1-[2-(acetyloxy)-2-methylpropanoyl]piperidin-4-YL}-5-tert-butyl-1H-pyrazole-3-carboxylate
CID 83279622
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl-, ethyl ester
CID 10176532
ethyl 1-(1-(2-(tert-butoxycarbonyl(methyl)amino)ethyl)piperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 59843232
Ethyl 3-(1-fluorocyclopropyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 68326403
ethyl 3-(1-fluorocyclopropyl)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 178546653
ethyl 3-(1-fluorocyclopropyl)-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 178546701
methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate
CID 132538834
tert-butyl (1S,5R)-6-(3-ethoxycarbonyl-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134961956
5-[(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 134961957
Methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate
CID 139229083

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid (CID 68989973) is (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid is CCOC(=O)c1cc(C2CC2)nn1CC[C@@H]1CN(C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is FLMDMEZSMJAWQA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-2-27-15(22)14-9-13(11-3-4-11)18-21(14)6-5-12-10-19(16(23)24)7-8-20(12)17(25)26/h9,11-12H,2-8,10H2,1H3,(H,23,24)(H,25,26)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-cyclopropyl-5-ethoxycarbonylpyrazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68989973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).