1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid

C14H20N4O5 — CID 19470622

IUPAC1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)CCn2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C14H20N4O5/c1-2-23-14(22)17-9-7-16(8-10-17)12(19)4-6-18-5-3-11(15-18)13(20)21/h3,5H,2,4,6-10H2,1H3,(H,20,21)
InChIKeyMZDWXGAOLDBLHP-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.27
Rot. Bonds5

About 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470622) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470622
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)N1CCN(C(=O)CCn2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C14H20N4O5/c1-2-23-14(22)17-9-7-16(8-10-17)12(19)4-6-18-5-3-11(15-18)13(20)21/h3,5H,2,4,6-10H2,1H3,(H,20,21)
InChIKeyMZDWXGAOLDBLHP-UHFFFAOYSA-N
XLogP0.27
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470608
1-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470721
ethyl 4-(3-pyrrol-1-ylpropanoyl)piperazine-1-carboxylate
CID 46343129
1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid
CID 19470852
ethyl 4-[3-(3-aminopyrazol-1-yl)propyl]piperazine-1-carboxylate
CID 107876855
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
ethyl 4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazine-1-carboxylate
CID 110700700
1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470567
1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470652
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470622) is 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid is CCOC(=O)N1CCN(C(=O)CCn2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is MZDWXGAOLDBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-2-23-14(22)17-9-7-16(8-10-17)12(19)4-6-18-5-3-11(15-18)13(20)21/h3,5H,2,4,6-10H2,1H3,(H,20,21).
What are the key properties of 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).