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

C12H18N4O3 — CID 19622537

IUPAC1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCN1CCN(C(=O)CCn2cc(C(=O)O)cn2)CC1
InChIInChI=1S/C12H18N4O3/c1-14-4-6-15(7-5-14)11(17)2-3-16-9-10(8-13-16)12(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyJOXGBJFDHHWUGU-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.25
Rot. Bonds4

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

1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19622537) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19622537
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCN1CCN(C(=O)CCn2cc(C(=O)O)cn2)CC1
InChIInChI=1S/C12H18N4O3/c1-14-4-6-15(7-5-14)11(17)2-3-16-9-10(8-13-16)12(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyJOXGBJFDHHWUGU-UHFFFAOYSA-N
XLogP-0.25
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622534
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483260
1-[3-(cyclopropylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622515
1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291
1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
1-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483150
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379
1-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622573

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19622537) is 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid is CN1CCN(C(=O)CCn2cc(C(=O)O)cn2)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is JOXGBJFDHHWUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14-4-6-15(7-5-14)11(17)2-3-16-9-10(8-13-16)12(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).