1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid

C17H21N5O3 — CID 19470852

IUPAC1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCC(=O)N2CCN(Cc3ccccn3)CC2)n1
InChIInChI=1S/C17H21N5O3/c23-16(5-8-22-7-4-15(19-22)17(24)25)21-11-9-20(10-12-21)13-14-3-1-2-6-18-14/h1-4,6-7H,5,8-13H2,(H,24,25)
InChIKeyMGVLRBNBTALWOR-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.71
Rot. Bonds6

About 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid

1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid (PubChem CID 19470852) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid
PubChem CID19470852
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCC(=O)N2CCN(Cc3ccccn3)CC2)n1
InChIInChI=1S/C17H21N5O3/c23-16(5-8-22-7-4-15(19-22)17(24)25)21-11-9-20(10-12-21)13-14-3-1-2-6-18-14/h1-4,6-7H,5,8-13H2,(H,24,25)
InChIKeyMGVLRBNBTALWOR-UHFFFAOYSA-N
XLogP0.71
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470721
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470622
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
5-amino-4-methyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 82013925
2-[1-(1-ethylpyrazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 110085786
2-(cyclopropylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 60938982
2-(2-aminoethoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 79473756
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid (CID 19470852) is 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(CCC(=O)N2CCN(Cc3ccccn3)CC2)n1.
What is the InChIKey of 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid?
The InChIKey is MGVLRBNBTALWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-16(5-8-22-7-4-15(19-22)17(24)25)21-11-9-20(10-12-21)13-14-3-1-2-6-18-14/h1-4,6-7H,5,8-13H2,(H,24,25).
What are the key properties of 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid?
1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).