2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine

C18H23N3O2 — CID 67009426

IUPAC2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine
SMILESc1ccc(Cn2nccc2NC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C18H23N3O2/c1-2-4-15(5-3-1)14-21-17(8-11-19-21)20-16-6-9-18(10-7-16)22-12-13-23-18/h1-5,8,11,16,20H,6-7,9-10,12-14H2
InChIKeyQIQPNESOLRLNHZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.03
Rot. Bonds4

About 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine

2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine (PubChem CID 67009426) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine.

Molecular Properties

Compound Name2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine
PubChem CID67009426
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine
SMILESc1ccc(Cn2nccc2NC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C18H23N3O2/c1-2-4-15(5-3-1)14-21-17(8-11-19-21)20-16-6-9-18(10-7-16)22-12-13-23-18/h1-5,8,11,16,20H,6-7,9-10,12-14H2
InChIKeyQIQPNESOLRLNHZ-UHFFFAOYSA-N
XLogP3.03
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine?
The IUPAC name of 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine (CID 67009426) is 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine.
What is the SMILES notation for 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine?
The canonical SMILES for 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine is c1ccc(Cn2nccc2NC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine?
The InChIKey is QIQPNESOLRLNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-4-15(5-3-1)14-21-17(8-11-19-21)20-16-6-9-18(10-7-16)22-12-13-23-18/h1-5,8,11,16,20H,6-7,9-10,12-14H2.
What are the key properties of 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine?
2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine has a molecular weight of 313.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine is sourced from PubChem (CID 67009426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).