(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol

C20H29N5O — CID 28769447

IUPAC(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cccc(-n4cccn4)c3)C[C@H]2O)CC1
InChIInChI=1S/C20H29N5O/c1-22-10-12-24(13-11-22)19-6-9-23(16-20(19)26)15-17-4-2-5-18(14-17)25-8-3-7-21-25/h2-5,7-8,14,19-20,26H,6,9-13,15-16H2,1H3/t19-,20-/m1/s1
InChIKeyXTVHQPKAEFCNSQ-WOJBJXKFSA-N
MW355.49 g/mol
LogP1.05
Rot. Bonds4

About (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol

(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol (PubChem CID 28769447) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol
PubChem CID28769447
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cccc(-n4cccn4)c3)C[C@H]2O)CC1
InChIInChI=1S/C20H29N5O/c1-22-10-12-24(13-11-22)19-6-9-23(16-20(19)26)15-17-4-2-5-18(14-17)25-8-3-7-21-25/h2-5,7-8,14,19-20,26H,6,9-13,15-16H2,1H3/t19-,20-/m1/s1
InChIKeyXTVHQPKAEFCNSQ-WOJBJXKFSA-N
XLogP1.05
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol (CID 28769447) is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol is CN1CCN([C@@H]2CCN(Cc3cccc(-n4cccn4)c3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol?
The InChIKey is XTVHQPKAEFCNSQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H29N5O/c1-22-10-12-24(13-11-22)19-6-9-23(16-20(19)26)15-17-4-2-5-18(14-17)25-8-3-7-21-25/h2-5,7-8,14,19-20,26H,6,9-13,15-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol?
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol has a molecular weight of 355.49 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 28769447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).