3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one

C14H23N3O2 — CID 136560301

IUPAC3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one
SMILESCOCC(C)(C)C(=O)N1Cc2cn[nH]c2CC(C)C1
InChIInChI=1S/C14H23N3O2/c1-10-5-12-11(6-15-16-12)8-17(7-10)13(18)14(2,3)9-19-4/h6,10H,5,7-9H2,1-4H3,(H,15,16)
InChIKeyADNZCJSYIWKRAG-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.60
Rot. Bonds3

About 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one

3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one (PubChem CID 136560301) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one
PubChem CID136560301
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one
SMILESCOCC(C)(C)C(=O)N1Cc2cn[nH]c2CC(C)C1
InChIInChI=1S/C14H23N3O2/c1-10-5-12-11(6-15-16-12)8-17(7-10)13(18)14(2,3)9-19-4/h6,10H,5,7-9H2,1-4H3,(H,15,16)
InChIKeyADNZCJSYIWKRAG-UHFFFAOYSA-N
XLogP1.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one?
The IUPAC name of 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one (CID 136560301) is 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one?
The canonical SMILES for 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one is COCC(C)(C)C(=O)N1Cc2cn[nH]c2CC(C)C1.
What is the InChIKey of 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one?
The InChIKey is ADNZCJSYIWKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10-5-12-11(6-15-16-12)8-17(7-10)13(18)14(2,3)9-19-4/h6,10H,5,7-9H2,1-4H3,(H,15,16).
What are the key properties of 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one?
3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one has a molecular weight of 265.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethyl-1-(7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 136560301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).