[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C21H29N5O — CID 24790603

IUPAC[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)c3ccnn3C)C2)CC1
InChIInChI=1S/C21H29N5O/c1-17-6-3-4-8-19(17)25-14-12-24(13-15-25)18-7-5-11-26(16-18)21(27)20-9-10-22-23(20)2/h3-4,6,8-10,18H,5,7,11-16H2,1-2H3
InChIKeySIQSLOBIBIVQLT-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.16
Rot. Bonds3

About [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 24790603) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID24790603
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)c3ccnn3C)C2)CC1
InChIInChI=1S/C21H29N5O/c1-17-6-3-4-8-19(17)25-14-12-24(13-15-25)18-7-5-11-26(16-18)21(27)20-9-10-22-23(20)2/h3-4,6,8-10,18H,5,7,11-16H2,1-2H3
InChIKeySIQSLOBIBIVQLT-UHFFFAOYSA-N
XLogP2.16
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 24790603) is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccnn3C)C2)CC1.
What is the InChIKey of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is SIQSLOBIBIVQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17-6-3-4-8-19(17)25-14-12-24(13-15-25)18-7-5-11-26(16-18)21(27)20-9-10-22-23(20)2/h3-4,6,8-10,18H,5,7,11-16H2,1-2H3.
What are the key properties of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 367.50 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 24790603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).