[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate

C25H24N6O4 — CID 55540628

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccco2)nn1-c1ccccc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H24N6O4/c1-18(23(32)29-12-14-30(15-13-29)25-26-10-6-11-27-25)35-24(33)21-17-20(22-9-5-16-34-22)28-31(21)19-7-3-2-4-8-19/h2-11,16-18H,12-15H2,1H3
InChIKeyDPKBQYOULDFDOH-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.82
Rot. Bonds6

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate (PubChem CID 55540628) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate
PubChem CID55540628
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccco2)nn1-c1ccccc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H24N6O4/c1-18(23(32)29-12-14-30(15-13-29)25-26-10-6-11-27-25)35-24(33)21-17-20(22-9-5-16-34-22)28-31(21)19-7-3-2-4-8-19/h2-11,16-18H,12-15H2,1H3
InChIKeyDPKBQYOULDFDOH-UHFFFAOYSA-N
XLogP2.82
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 42159681
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18266915
6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175414
3-(furan-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-phenylpyrazole-5-carboxamide
CID 24586512
[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
CID 30580321
3-(furan-2-yl)-N-(2-hydroxypropyl)-1-phenylpyrazole-5-carboxamide
CID 78855996
3-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 82370914
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559789
[1-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperidin-4-yl]-phenylmethanone
CID 24682960
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211158
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487594
(3-fluoro-4-methylphenyl)-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 55878777

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate (CID 55540628) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate is CC(OC(=O)c1cc(-c2ccco2)nn1-c1ccccc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
The InChIKey is DPKBQYOULDFDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-18(23(32)29-12-14-30(15-13-29)25-26-10-6-11-27-25)35-24(33)21-17-20(22-9-5-16-34-22)28-31(21)19-7-3-2-4-8-19/h2-11,16-18H,12-15H2,1H3.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 55540628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).