(3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one

C24H27N5O3 — CID 95778163

IUPAC(3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one
SMILESO=C1NCCCC[C@H]1N1CCN(C(=O)c2cc(-c3ccco3)nn2-c2ccccc2)CC1
InChIInChI=1S/C24H27N5O3/c30-23-20(9-4-5-11-25-23)27-12-14-28(15-13-27)24(31)21-17-19(22-10-6-16-32-22)26-29(21)18-7-2-1-3-8-18/h1-3,6-8,10,16-17,20H,4-5,9,11-15H2,(H,25,30)/t20-/m1/s1
InChIKeyYHIBVJVQNHDANI-HXUWFJFHSA-N
MW433.51 g/mol
LogP2.56
Rot. Bonds4

About (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one

(3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one (PubChem CID 95778163) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one
PubChem CID95778163
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name(3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one
SMILESO=C1NCCCC[C@H]1N1CCN(C(=O)c2cc(-c3ccco3)nn2-c2ccccc2)CC1
InChIInChI=1S/C24H27N5O3/c30-23-20(9-4-5-11-25-23)27-12-14-28(15-13-27)24(31)21-17-19(22-10-6-16-32-22)26-29(21)18-7-2-1-3-8-18/h1-3,6-8,10,16-17,20H,4-5,9,11-15H2,(H,25,30)/t20-/m1/s1
InChIKeyYHIBVJVQNHDANI-HXUWFJFHSA-N
XLogP2.56
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-diazepan-1-yl-[3-(furan-2-yl)-1-phenylpyrazol-5-yl]methanone;hydrochloride
CID 119414159
[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-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559789
[1-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperidin-4-yl]-phenylmethanone
CID 24682960
6-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175414
(3-fluoro-4-methylphenyl)-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 55878777
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487594
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55489912
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18266915
N-[1-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 41470718
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493046
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119394838

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one?
The IUPAC name of (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one (CID 95778163) is (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one.
What is the SMILES notation for (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one?
The canonical SMILES for (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one is O=C1NCCCC[C@H]1N1CCN(C(=O)c2cc(-c3ccco3)nn2-c2ccccc2)CC1.
What is the InChIKey of (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one?
The InChIKey is YHIBVJVQNHDANI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N5O3/c30-23-20(9-4-5-11-25-23)27-12-14-28(15-13-27)24(31)21-17-19(22-10-6-16-32-22)26-29(21)18-7-2-1-3-8-18/h1-3,6-8,10,16-17,20H,4-5,9,11-15H2,(H,25,30)/t20-/m1/s1.
What are the key properties of (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one?
(3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one has a molecular weight of 433.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperazin-1-yl]azepan-2-one is sourced from PubChem (CID 95778163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).