2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol

C18H28N4O — CID 111449405

IUPAC2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol
SMILESCC(C)CCC(C)(O)CNCc1cn(C)nc1-c1ccncc1
InChIInChI=1S/C18H28N4O/c1-14(2)5-8-18(3,23)13-20-11-16-12-22(4)21-17(16)15-6-9-19-10-7-15/h6-7,9-10,12,14,20,23H,5,8,11,13H2,1-4H3
InChIKeyNFSJWQBKTMNSRA-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.76
Rot. Bonds8

About 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol

2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol (PubChem CID 111449405) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol.

Molecular Properties

Compound Name2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol
PubChem CID111449405
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol
SMILESCC(C)CCC(C)(O)CNCc1cn(C)nc1-c1ccncc1
InChIInChI=1S/C18H28N4O/c1-14(2)5-8-18(3,23)13-20-11-16-12-22(4)21-17(16)15-6-9-19-10-7-15/h6-7,9-10,12,14,20,23H,5,8,11,13H2,1-4H3
InChIKeyNFSJWQBKTMNSRA-UHFFFAOYSA-N
XLogP2.76
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol?
The IUPAC name of 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol (CID 111449405) is 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol.
What is the SMILES notation for 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol?
The canonical SMILES for 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol is CC(C)CCC(C)(O)CNCc1cn(C)nc1-c1ccncc1.
What is the InChIKey of 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol?
The InChIKey is NFSJWQBKTMNSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(2)5-8-18(3,23)13-20-11-16-12-22(4)21-17(16)15-6-9-19-10-7-15/h6-7,9-10,12,14,20,23H,5,8,11,13H2,1-4H3.
What are the key properties of 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol?
2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol has a molecular weight of 316.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]hexan-2-ol is sourced from PubChem (CID 111449405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).