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

C13H23N3O — CID 144955053

IUPACethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
SMILESCC.CCC(=O)N1CCCc2n[nH]c(C)c2C1
InChIInChI=1S/C11H17N3O.C2H6/c1-3-11(15)14-6-4-5-10-9(7-14)8(2)12-13-10;1-2/h3-7H2,1-2H3,(H,12,13);1-2H3
InChIKeyZVJXFQFUJWHTKA-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.43
Rot. Bonds1

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

ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one (PubChem CID 144955053) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Nameethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
PubChem CID144955053
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Nameethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
SMILESCC.CCC(=O)N1CCCc2n[nH]c(C)c2C1
InChIInChI=1S/C11H17N3O.C2H6/c1-3-11(15)14-6-4-5-10-9(7-14)8(2)12-13-10;1-2/h3-7H2,1-2H3,(H,12,13);1-2H3
InChIKeyZVJXFQFUJWHTKA-UHFFFAOYSA-N
XLogP2.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
acetaldehyde;ethane;3-methyl-4,5,6,7-tetrahydro-2H-indazole
CID 145304489
N-[2-methyl-4-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pentan-2-yl]acetamide
CID 131898293
3,3,3-trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-ol
CID 135191335
1-propanoylazepan-4-one
CID 18675736
5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 118491777
3,4-dihydro-2H-chromen-6-yl-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 119066265
1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 166301636
(4-bromo-2-fluoro-3-methylphenyl)-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 154848209
1-(azepan-1-yl)propan-1-one
CID 3613534
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
The IUPAC name of ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one (CID 144955053) is ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
The canonical SMILES for ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one is CC.CCC(=O)N1CCCc2n[nH]c(C)c2C1.
What is the InChIKey of ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
The InChIKey is ZVJXFQFUJWHTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.C2H6/c1-3-11(15)14-6-4-5-10-9(7-14)8(2)12-13-10;1-2/h3-7H2,1-2H3,(H,12,13);1-2H3.
What are the key properties of ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one has a molecular weight of 237.35 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 144955053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).