5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine

C13H16N4O2 — CID 117038706

IUPAC5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine
SMILESCc1cc2c(cc1N(C)Cc1cc(N)n[nH]1)OCO2
InChIInChI=1S/C13H16N4O2/c1-8-3-11-12(19-7-18-11)5-10(8)17(2)6-9-4-13(14)16-15-9/h3-5H,6-7H2,1-2H3,(H3,14,15,16)
InChIKeyBDACITKDCNYMBR-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.67
Rot. Bonds3

About 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine

5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine (PubChem CID 117038706) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine
PubChem CID117038706
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine
SMILESCc1cc2c(cc1N(C)Cc1cc(N)n[nH]1)OCO2
InChIInChI=1S/C13H16N4O2/c1-8-3-11-12(19-7-18-11)5-10(8)17(2)6-9-4-13(14)16-15-9/h3-5H,6-7H2,1-2H3,(H3,14,15,16)
InChIKeyBDACITKDCNYMBR-UHFFFAOYSA-N
XLogP1.67
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)-5-methoxy-1H-indazol-3-amine
CID 11531010
N-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)-4-methoxy-1H-indazol-3-amine
CID 44405409
N-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)-1H-indazol-3-amine
CID 44405517
N-(1,3-benzodioxol-5-yl)-6-methoxy-1H-indazol-3-amine
CID 162649168
3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole
CID 18663218
6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 39756632
N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide
CID 176966473
1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine
CID 56717748
4-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopentyl-1H-pyrazol-3-yl)piperazine-1-carboxamide
CID 9822146
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-cyclopropyl-1H-pyrazol-3-yl)urea
CID 9861134
5,6-dimethoxy-3-(4-methylpiperazin-1-yl)-1H-indazole
CID 19979552
5,6-dimethoxy-N,N-dimethyl-1H-indazol-3-amine
CID 21409226

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine (CID 117038706) is 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine is Cc1cc2c(cc1N(C)Cc1cc(N)n[nH]1)OCO2.
What is the InChIKey of 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine?
The InChIKey is BDACITKDCNYMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-3-11-12(19-7-18-11)5-10(8)17(2)6-9-4-13(14)16-15-9/h3-5H,6-7H2,1-2H3,(H3,14,15,16).
What are the key properties of 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine?
5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine has a molecular weight of 260.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117038706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).