(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone

C18H25N3O2 — CID 86962168

IUPAC(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)13-6-4-9-21(10-8-13)17(22)15-12-14(19-20-15)16-7-5-11-23-16/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,19,20)
InChIKeyCIIMBVSOVCZWQA-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.96
Rot. Bonds2

About (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone

(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 86962168) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID86962168
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)13-6-4-9-21(10-8-13)17(22)15-12-14(19-20-15)16-7-5-11-23-16/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,19,20)
InChIKeyCIIMBVSOVCZWQA-UHFFFAOYSA-N
XLogP3.96
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 43056712
[5-(furan-2-yl)-1H-pyrazol-3-yl]-morpholin-4-ylmethanone
CID 35554692
1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
CID 119417177
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 35555894
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759149
3-azabicyclo[4.1.0]heptan-3-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 166245024
N-[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]methanesulfonamide
CID 51079185
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 86985248
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]methanone
CID 126808000
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129461467
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 52736004
(2R,3R)-1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115319

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone (CID 86962168) is (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone is CC(C)(C)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1.
What is the InChIKey of (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is CIIMBVSOVCZWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)13-6-4-9-21(10-8-13)17(22)15-12-14(19-20-15)16-7-5-11-23-16/h5,7,11-13H,4,6,8-10H2,1-3H3,(H,19,20).
What are the key properties of (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 315.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 86962168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).