3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid

C13H22N4O3 — CID 19470402

IUPAC3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)CCNC(=O)c1ccn(CCC(=O)O)n1
InChIInChI=1S/C13H22N4O3/c1-3-16(4-2)10-7-14-13(20)11-5-8-17(15-11)9-6-12(18)19/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyANMHAPCIIBISMV-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.43
Rot. Bonds9

About 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid

3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19470402) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19470402
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)CCNC(=O)c1ccn(CCC(=O)O)n1
InChIInChI=1S/C13H22N4O3/c1-3-16(4-2)10-7-14-13(20)11-5-8-17(15-11)9-6-12(18)19/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyANMHAPCIIBISMV-UHFFFAOYSA-N
XLogP0.43
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid (CID 19470402) is 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid is CCN(CC)CCNC(=O)c1ccn(CCC(=O)O)n1.
What is the InChIKey of 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is ANMHAPCIIBISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-16(4-2)10-7-14-13(20)11-5-8-17(15-11)9-6-12(18)19/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19470402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).