1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid

C13H22N4O3 — CID 19483150

IUPAC1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCCN(CC)CCNC(=O)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H22N4O3/c1-3-16(4-2)8-6-14-12(18)5-7-17-10-11(9-15-17)13(19)20/h9-10H,3-8H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyQXMXZBIHUVMHLN-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.43
Rot. Bonds9

About 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19483150) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19483150
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCCN(CC)CCNC(=O)CCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H22N4O3/c1-3-16(4-2)8-6-14-12(18)5-7-17-10-11(9-15-17)13(19)20/h9-10H,3-8H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyQXMXZBIHUVMHLN-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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Related Compounds

1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622573
3-(4-chloro-5-methylpyrazol-1-yl)-N-[2-(diethylamino)ethyl]propanamide
CID 19554051
1-[3-oxo-3-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethylamino]propyl]pyrazole-4-carboxylic acid
CID 19483231
1-[3-(cyclopropylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622515
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622359
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622537
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377
1-[3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483194

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19483150) is 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid is CCN(CC)CCNC(=O)CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is QXMXZBIHUVMHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-16(4-2)8-6-14-12(18)5-7-17-10-11(9-15-17)13(19)20/h9-10H,3-8H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic 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 1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).