3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

C15H25N3O3 — CID 56884030

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCCC(O)(CO)CC2)c1C
InChIInChI=1S/C15H25N3O3/c1-11-12(2)16-17-13(11)4-5-14(20)18-8-3-6-15(21,10-19)7-9-18/h19,21H,3-10H2,1-2H3,(H,16,17)
InChIKeyYNEHXALNVJDERL-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.70
Rot. Bonds4

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one (PubChem CID 56884030) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
PubChem CID56884030
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCCC(O)(CO)CC2)c1C
InChIInChI=1S/C15H25N3O3/c1-11-12(2)16-17-13(11)4-5-14(20)18-8-3-6-15(21,10-19)7-9-18/h19,21H,3-10H2,1-2H3,(H,16,17)
InChIKeyYNEHXALNVJDERL-UHFFFAOYSA-N
XLogP0.70
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one (CID 56884030) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one is Cc1[nH]nc(CCC(=O)N2CCCC(O)(CO)CC2)c1C.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
The InChIKey is YNEHXALNVJDERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-11-12(2)16-17-13(11)4-5-14(20)18-8-3-6-15(21,10-19)7-9-18/h19,21H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one has a molecular weight of 295.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 56884030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).