3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine

C13H16N4 — CID 114008128

IUPAC3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(NC2Cc3ccccc3C2)n1
InChIInChI=1S/C13H16N4/c1-17-8-12(14)13(16-17)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7,14H2,1H3,(H,15,16)
InChIKeyXSIZZMBBRVRPQN-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.58
Rot. Bonds2

About 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine

3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine (PubChem CID 114008128) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine.

Molecular Properties

Compound Name3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine
PubChem CID114008128
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(NC2Cc3ccccc3C2)n1
InChIInChI=1S/C13H16N4/c1-17-8-12(14)13(16-17)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7,14H2,1H3,(H,15,16)
InChIKeyXSIZZMBBRVRPQN-UHFFFAOYSA-N
XLogP1.58
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine?
The IUPAC name of 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine (CID 114008128) is 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine.
What is the SMILES notation for 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine?
The canonical SMILES for 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine is Cn1cc(N)c(NC2Cc3ccccc3C2)n1.
What is the InChIKey of 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine?
The InChIKey is XSIZZMBBRVRPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-17-8-12(14)13(16-17)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7,14H2,1H3,(H,15,16).
What are the key properties of 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine?
3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine has a molecular weight of 228.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dihydro-1H-inden-2-yl)-1-methylpyrazole-3,4-diamine is sourced from PubChem (CID 114008128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).