2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane

C17H29N3 — CID 79118218

IUPAC2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane
SMILESCCC(C)n1ccc(CC2(C3CC3)CCCCCN2)n1
InChIInChI=1S/C17H29N3/c1-3-14(2)20-12-9-16(19-20)13-17(15-7-8-15)10-5-4-6-11-18-17/h9,12,14-15,18H,3-8,10-11,13H2,1-2H3
InChIKeyMUORGXLNIWXXGJ-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.71
Rot. Bonds5

About 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane

2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane (PubChem CID 79118218) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane.

Molecular Properties

Compound Name2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane
PubChem CID79118218
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane
SMILESCCC(C)n1ccc(CC2(C3CC3)CCCCCN2)n1
InChIInChI=1S/C17H29N3/c1-3-14(2)20-12-9-16(19-20)13-17(15-7-8-15)10-5-4-6-11-18-17/h9,12,14-15,18H,3-8,10-11,13H2,1-2H3
InChIKeyMUORGXLNIWXXGJ-UHFFFAOYSA-N
XLogP3.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexyl]methanamine
CID 64778489
2-cyclopropyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
CID 79117652
2-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidine
CID 64778907
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclobutyl]methyl]cyclopropanamine
CID 65194729
10-[(1-butan-2-ylpyrazol-3-yl)methyl]-6,10-diazaspiro[4.6]undecane
CID 64872276
2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane
CID 79117453
[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 65425655
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylcyclopentan-1-ol
CID 116539988
1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116582497
1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103452203
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79863680
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydroinden-1-ol
CID 64785216

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane?
The IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane (CID 79118218) is 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane.
What is the SMILES notation for 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane?
The canonical SMILES for 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane is CCC(C)n1ccc(CC2(C3CC3)CCCCCN2)n1.
What is the InChIKey of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane?
The InChIKey is MUORGXLNIWXXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-3-14(2)20-12-9-16(19-20)13-17(15-7-8-15)10-5-4-6-11-18-17/h9,12,14-15,18H,3-8,10-11,13H2,1-2H3.
What are the key properties of 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane?
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane has a molecular weight of 275.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopropylazepane is sourced from PubChem (CID 79118218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).