N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine

C14H17N3O3 — CID 115742828

IUPACN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1c(CNc2ccc3c(c2)OCO3)c(C)nn1C
InChIInChI=1S/C14H17N3O3/c1-9-11(14(18-3)17(2)16-9)7-15-10-4-5-12-13(6-10)20-8-19-12/h4-6,15H,7-8H2,1-3H3
InChIKeyDBNURHVYQHKNNU-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.08
Rot. Bonds4

About N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 115742828) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID115742828
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1c(CNc2ccc3c(c2)OCO3)c(C)nn1C
InChIInChI=1S/C14H17N3O3/c1-9-11(14(18-3)17(2)16-9)7-15-10-4-5-12-13(6-10)20-8-19-12/h4-6,15H,7-8H2,1-3H3
InChIKeyDBNURHVYQHKNNU-UHFFFAOYSA-N
XLogP2.08
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylaniline
CID 115777064
3-chloro-4-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115628881
[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]methanol
CID 115777892
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115909528
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 86792690
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 99608139
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 51131289
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 104624437
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-pyridin-2-yloxyaniline
CID 75518344
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanylaniline
CID 115884163

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine (CID 115742828) is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine is COc1c(CNc2ccc3c(c2)OCO3)c(C)nn1C.
What is the InChIKey of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is DBNURHVYQHKNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-11(14(18-3)17(2)16-9)7-15-10-4-5-12-13(6-10)20-8-19-12/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine?
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 275.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 115742828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).