2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C17H24N6O3 — CID 19489779

IUPAC2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1nn(C)cc1CN1CCN(C(=O)C(C)n2nccc2C(=O)O)CC1
InChIInChI=1S/C17H24N6O3/c1-12-14(10-20(3)19-12)11-21-6-8-22(9-7-21)16(24)13(2)23-15(17(25)26)4-5-18-23/h4-5,10,13H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyXECJEQQMCZXLNC-UHFFFAOYSA-N
MW360.42 g/mol
LogP0.53
Rot. Bonds5

About 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19489779) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19489779
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1nn(C)cc1CN1CCN(C(=O)C(C)n2nccc2C(=O)O)CC1
InChIInChI=1S/C17H24N6O3/c1-12-14(10-20(3)19-12)11-21-6-8-22(9-7-21)16(24)13(2)23-15(17(25)26)4-5-18-23/h4-5,10,13H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyXECJEQQMCZXLNC-UHFFFAOYSA-N
XLogP0.53
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536331
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 83094609
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536164
2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid
CID 19489744
2-[1-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489681
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479155
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 19531415
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536569
N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291721
2-(1-carboxyethyl)pyrazole-3-carboxylic acid
CID 19489942
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531391

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19489779) is 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is Cc1nn(C)cc1CN1CCN(C(=O)C(C)n2nccc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is XECJEQQMCZXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-12-14(10-20(3)19-12)11-21-6-8-22(9-7-21)16(24)13(2)23-15(17(25)26)4-5-18-23/h4-5,10,13H,6-9,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 360.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19489779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).