(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone

C13H22N4O — CID 66125758

IUPAC(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCCC(C)CC2)c1N
InChIInChI=1S/C13H22N4O/c1-9-5-4-7-17(8-6-9)13(18)12-11(14)10(2)15-16(12)3/h9H,4-8,14H2,1-3H3
InChIKeyJSOMTVFKYWWPOJ-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.57
Rot. Bonds1

About (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone

(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone (PubChem CID 66125758) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
PubChem CID66125758
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCCC(C)CC2)c1N
InChIInChI=1S/C13H22N4O/c1-9-5-4-7-17(8-6-9)13(18)12-11(14)10(2)15-16(12)3/h9H,4-8,14H2,1-3H3
InChIKeyJSOMTVFKYWWPOJ-UHFFFAOYSA-N
XLogP1.57
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone (CID 66125758) is (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone is Cc1nn(C)c(C(=O)N2CCCC(C)CC2)c1N.
What is the InChIKey of (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
The InChIKey is JSOMTVFKYWWPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9-5-4-7-17(8-6-9)13(18)12-11(14)10(2)15-16(12)3/h9H,4-8,14H2,1-3H3.
What are the key properties of (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone?
(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 66125758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).