(4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C12H20N4O2 — CID 116633791

IUPAC(4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCn1cc(N)c(C(=O)N2CCCCCC2CO)n1
InChIInChI=1S/C12H20N4O2/c1-15-7-10(13)11(14-15)12(18)16-6-4-2-3-5-9(16)8-17/h7,9,17H,2-6,8,13H2,1H3
InChIKeyXGJFMFWGFSFVGQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.38
Rot. Bonds2

About (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116633791) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116633791
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCn1cc(N)c(C(=O)N2CCCCCC2CO)n1
InChIInChI=1S/C12H20N4O2/c1-15-7-10(13)11(14-15)12(18)16-6-4-2-3-5-9(16)8-17/h7,9,17H,2-6,8,13H2,1H3
InChIKeyXGJFMFWGFSFVGQ-UHFFFAOYSA-N
XLogP0.38
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-1-methylpyrazol-3-yl)methanone
CID 65355991
(4-amino-1-methylpyrazol-3-yl)-(azocan-1-yl)methanone
CID 65354711
(4-amino-1-ethylpyrazol-3-yl)-(2-ethylpiperidin-1-yl)methanone
CID 65358510
(4-amino-1-methylpyrazol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 65354873
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-amino-1-methylpyrazol-3-yl)methanone
CID 65354072
(4-amino-5-propan-2-yl-1H-pyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633830
4-amino-1-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazole-3-carboxamide
CID 106021956
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
(3-amino-1H-1,2,4-triazol-5-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 62806655
(3-amino-4-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 105069483
(5-amino-2-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633795
[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[(2S)-2-(methylaminomethyl)piperidin-1-yl]methanone
CID 67090059

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116633791) is (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is Cn1cc(N)c(C(=O)N2CCCCCC2CO)n1.
What is the InChIKey of (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is XGJFMFWGFSFVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-15-7-10(13)11(14-15)12(18)16-6-4-2-3-5-9(16)8-17/h7,9,17H,2-6,8,13H2,1H3.
What are the key properties of (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 252.32 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylpyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116633791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).