[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C20H34N4O2 — CID 72902549

IUPAC[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C20H34N4O2/c1-4-24-19(13-17(21-24)12-16(2)3)20(25)23-10-7-11-26-18(15-23)14-22-8-5-6-9-22/h13,16,18H,4-12,14-15H2,1-3H3
InChIKeyGXWZXCGANXDAQC-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.43
Rot. Bonds6

About [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 72902549) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID72902549
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C20H34N4O2/c1-4-24-19(13-17(21-24)12-16(2)3)20(25)23-10-7-11-26-18(15-23)14-22-8-5-6-9-22/h13,16,18H,4-12,14-15H2,1-3H3
InChIKeyGXWZXCGANXDAQC-UHFFFAOYSA-N
XLogP2.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 72902549) is [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is CCn1nc(CC(C)C)cc1C(=O)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is GXWZXCGANXDAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-4-24-19(13-17(21-24)12-16(2)3)20(25)23-10-7-11-26-18(15-23)14-22-8-5-6-9-22/h13,16,18H,4-12,14-15H2,1-3H3.
What are the key properties of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 362.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 72902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).