(3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C23H26ClN5O — CID 10693595

IUPAC(3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5O/c1-17-6-7-19(14-21(17)24)23(30)28-12-8-18(9-13-28)15-25-16-20-4-2-5-22(27-20)29-11-3-10-26-29/h2-7,10-11,14,18,25H,8-9,12-13,15-16H2,1H3
InChIKeyFXPJQHOEFHTFSI-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.87
Rot. Bonds6

About (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10693595) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10693595
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name(3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5O/c1-17-6-7-19(14-21(17)24)23(30)28-12-8-18(9-13-28)15-25-16-20-4-2-5-22(27-20)29-11-3-10-26-29/h2-7,10-11,14,18,25H,8-9,12-13,15-16H2,1H3
InChIKeyFXPJQHOEFHTFSI-UHFFFAOYSA-N
XLogP3.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10693595) is (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is FXPJQHOEFHTFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-17-6-7-19(14-21(17)24)23(30)28-12-8-18(9-13-28)15-25-16-20-4-2-5-22(27-20)29-11-3-10-26-29/h2-7,10-11,14,18,25H,8-9,12-13,15-16H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 423.95 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10693595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).