3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate

C19H27N5O2 — CID 4049253

IUPAC3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate
SMILESCN1CCN(CCCOC(=O)c2cn(Cc3ccccc3)nc2N)CC1
InChIInChI=1S/C19H27N5O2/c1-22-9-11-23(12-10-22)8-5-13-26-19(25)17-15-24(21-18(17)20)14-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14H2,1H3,(H2,20,21)
InChIKeyOABOQKCRGVHEFI-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.31
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate

3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate (PubChem CID 4049253) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate
PubChem CID4049253
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate
SMILESCN1CCN(CCCOC(=O)c2cn(Cc3ccccc3)nc2N)CC1
InChIInChI=1S/C19H27N5O2/c1-22-9-11-23(12-10-22)8-5-13-26-19(25)17-15-24(21-18(17)20)14-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14H2,1H3,(H2,20,21)
InChIKeyOABOQKCRGVHEFI-UHFFFAOYSA-N
XLogP1.31
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
CID 102015940
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
CID 171343952
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane
CID 162104862
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
methyl 3-amino-1-(naphthalen-1-ylmethyl)pyrazole-4-carboxylate
CID 122171697

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate (CID 4049253) is 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate is CN1CCN(CCCOC(=O)c2cn(Cc3ccccc3)nc2N)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate?
The InChIKey is OABOQKCRGVHEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-22-9-11-23(12-10-22)8-5-13-26-19(25)17-15-24(21-18(17)20)14-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14H2,1H3,(H2,20,21).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate?
3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 4049253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).