[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

C23H25N5O3 — CID 55641128

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1ccccn1
InChIInChI=1S/C23H25N5O3/c1-17-20(16-25-28(17)21-10-6-7-11-24-21)23(30)31-18(2)22(29)27-14-12-26(13-15-27)19-8-4-3-5-9-19/h3-11,16,18H,12-15H2,1-2H3
InChIKeyXCFIKFMAQOPIRE-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.47
Rot. Bonds5

About [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 55641128) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID55641128
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1ccccn1
InChIInChI=1S/C23H25N5O3/c1-17-20(16-25-28(17)21-10-6-7-11-24-21)23(30)31-18(2)22(29)27-14-12-26(13-15-27)19-8-4-3-5-9-19/h3-11,16,18H,12-15H2,1-2H3
InChIKeyXCFIKFMAQOPIRE-UHFFFAOYSA-N
XLogP2.47
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629497
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545407
[1-(3-acetylanilino)-1-oxopropan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425878
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 3-methylfuran-2-carboxylate
CID 25340897
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 108793355
[2-(N-methylanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629523
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 46623746
N-butan-2-yl-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108793345
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 55641128) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is Cc1c(C(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1ccccn1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is XCFIKFMAQOPIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-17-20(16-25-28(17)21-10-6-7-11-24-21)23(30)31-18(2)22(29)27-14-12-26(13-15-27)19-8-4-3-5-9-19/h3-11,16,18H,12-15H2,1-2H3.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55641128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).