3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile

C24H24N6O2 — CID 135390672

IUPAC3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)nc2)cc1C#N
InChIInChI=1S/C24H24N6O2/c1-15-20(5-6-21-22(15)14-32-24(21)31)23-13-29(8-7-26-23)12-18-3-4-19(10-27-18)30-11-17(9-25)16(2)28-30/h3-6,10-11,23,26H,7-8,12-14H2,1-2H3
InChIKeyZYINHKNLIFBTSM-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.57
Rot. Bonds4

About 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile

3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile (PubChem CID 135390672) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
PubChem CID135390672
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)nc2)cc1C#N
InChIInChI=1S/C24H24N6O2/c1-15-20(5-6-21-22(15)14-32-24(21)31)23-13-29(8-7-26-23)12-18-3-4-19(10-27-18)30-11-17(9-25)16(2)28-30/h3-6,10-11,23,26H,7-8,12-14H2,1-2H3
InChIKeyZYINHKNLIFBTSM-UHFFFAOYSA-N
XLogP2.57
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

4-methyl-6-[3-methyl-4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137351096
4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
CID 137350996
6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137351131
4-methyl-6-[5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile
CID 146481763
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137351195
5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351030
4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137350816
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845
2-[4-[[(3R,5R)-3-amino-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 146481788
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
4-methoxy-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
CID 137351126

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile (CID 135390672) is 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile is Cc1nn(-c2ccc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3)nc2)cc1C#N.
What is the InChIKey of 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
The InChIKey is ZYINHKNLIFBTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-15-20(5-6-21-22(15)14-32-24(21)31)23-13-29(8-7-26-23)12-18-3-4-19(10-27-18)30-11-17(9-25)16(2)28-30/h3-6,10-11,23,26H,7-8,12-14H2,1-2H3.
What are the key properties of 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile?
3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 135390672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).