3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine

C14H22N4 — CID 103077905

IUPAC3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C14H22N4/c1-18-8-12(15)13(17-18)16-14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11H,2-7,15H2,1H3,(H,16,17)
InChIKeyDSNPOUHSWBIKJD-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.38
Rot. Bonds2

About 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine

3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine (PubChem CID 103077905) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine.

Molecular Properties

Compound Name3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine
PubChem CID103077905
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C14H22N4/c1-18-8-12(15)13(17-18)16-14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11H,2-7,15H2,1H3,(H,16,17)
InChIKeyDSNPOUHSWBIKJD-UHFFFAOYSA-N
XLogP2.38
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine?
The IUPAC name of 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine (CID 103077905) is 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine.
What is the SMILES notation for 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine?
The canonical SMILES for 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine is Cn1cc(N)c(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine?
The InChIKey is DSNPOUHSWBIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-18-8-12(15)13(17-18)16-14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11H,2-7,15H2,1H3,(H,16,17).
What are the key properties of 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine?
3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine has a molecular weight of 246.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-adamantyl)-1-methylpyrazole-3,4-diamine is sourced from PubChem (CID 103077905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).