(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one

C8H12N4O — CID 142375343

IUPAC(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one
SMILESCN1C(=O)[C@@H](N)CCc2[nH]ncc21
InChIInChI=1S/C8H12N4O/c1-12-7-4-10-11-6(7)3-2-5(9)8(12)13/h4-5H,2-3,9H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeySOBBBDQJIYUCHN-YFKPBYRVSA-N
MW180.21 g/mol
LogP-0.35
Rot. Bonds

About (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one

(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one (PubChem CID 142375343) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one.

Molecular Properties

Compound Name(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one
PubChem CID142375343
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one
SMILESCN1C(=O)[C@@H](N)CCc2[nH]ncc21
InChIInChI=1S/C8H12N4O/c1-12-7-4-10-11-6(7)3-2-5(9)8(12)13/h4-5H,2-3,9H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeySOBBBDQJIYUCHN-YFKPBYRVSA-N
XLogP-0.35
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one?
The IUPAC name of (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one (CID 142375343) is (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one.
What is the SMILES notation for (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one?
The canonical SMILES for (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one is CN1C(=O)[C@@H](N)CCc2[nH]ncc21.
What is the InChIKey of (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one?
The InChIKey is SOBBBDQJIYUCHN-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N4O/c1-12-7-4-10-11-6(7)3-2-5(9)8(12)13/h4-5H,2-3,9H2,1H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one?
(6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one has a molecular weight of 180.21 g/mol, XLogP of -0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-amino-4-methyl-1,6,7,8-tetrahydropyrazolo[4,5-b]azepin-5-one is sourced from PubChem (CID 142375343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).