2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone

C19H31N3O — CID 119043230

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCCC3CCCCC32)cnn1CC(C)C
InChIInChI=1S/C19H31N3O/c1-14(2)13-22-15(3)17(12-20-22)19(23)21-11-7-6-9-16-8-4-5-10-18(16)21/h12,14,16,18H,4-11,13H2,1-3H3
InChIKeyXOFLJDLQCLNHCE-UHFFFAOYSA-N
MW317.48 g/mol
LogP4.03
Rot. Bonds3

About 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone

2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone (PubChem CID 119043230) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
PubChem CID119043230
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCCC3CCCCC32)cnn1CC(C)C
InChIInChI=1S/C19H31N3O/c1-14(2)13-22-15(3)17(12-20-22)19(23)21-11-7-6-9-16-8-4-5-10-18(16)21/h12,14,16,18H,4-11,13H2,1-3H3
InChIKeyXOFLJDLQCLNHCE-UHFFFAOYSA-N
XLogP4.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone with MolForge

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Related Compounds

1-Propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one
CID 53353878
2-Propyl-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one
CID 53353879
1-[2-(Dimethylamino)ethyl]-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[4,5-d]pyridazin-4-one
CID 53353881
N-(1-adamantyl)-N,1,3-trimethyl-1H-pyrazole-4-carboxamide
CID 4124487
2-[2-(Dimethylamino)ethyl]-5-(3,3,5,5-tetramethylcyclohexyl)pyrazolo[3,4-d]pyridazin-4-one
CID 53353981
(1,5-Dimethylpyrazol-4-yl)-(2-ethylpiperidin-1-yl)methanone
CID 51075761
N-cyclohexyl-N,1,5-trimethylpyrazole-4-carboxamide
CID 51075762
1,5-dimethyl-N,N-dipropylpyrazole-4-carboxamide
CID 51076097
1-[4-(1-Tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56814051
1-cyclopentyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine
CID 72837249
1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4'-bipiperidine
CID 72843662
N-[3-(cyclohexylamino)-3-oxopropyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72862716

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone (CID 119043230) is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone is Cc1c(C(=O)N2CCCCC3CCCCC32)cnn1CC(C)C.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone?
The InChIKey is XOFLJDLQCLNHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14(2)13-22-15(3)17(12-20-22)19(23)21-11-7-6-9-16-8-4-5-10-18(16)21/h12,14,16,18H,4-11,13H2,1-3H3.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone?
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone has a molecular weight of 317.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 119043230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).