N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C13H14N4O3 — CID 104592677

IUPACN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(CN)c(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H14N4O3/c1-17-6-9(5-14)12(16-17)15-13(18)8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7,14H2,1H3,(H,15,16,18)
InChIKeyAAADEZNYJURMNX-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.86
Rot. Bonds3

About N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 104592677) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID104592677
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(CN)c(NC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H14N4O3/c1-17-6-9(5-14)12(16-17)15-13(18)8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7,14H2,1H3,(H,15,16,18)
InChIKeyAAADEZNYJURMNX-UHFFFAOYSA-N
XLogP0.86
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 114040762
N-(2-methyltetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 959481
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-3-methylimidazole-4-carboxamide
CID 103510244
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 19396775
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 897407
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103115913
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 104592766
ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate
CID 112535490

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 104592677) is N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is Cn1cc(CN)c(NC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AAADEZNYJURMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-17-6-9(5-14)12(16-17)15-13(18)8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7,14H2,1H3,(H,15,16,18).
What are the key properties of N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 104592677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).