N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine

C18H20N4O4 — CID 163612764

IUPACN-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine
SMILESCOC(Nc1ccn(Cc2c(C)noc2C)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O4/c1-11-14(12(2)26-21-11)9-22-7-6-17(20-22)19-18(23-3)13-4-5-15-16(8-13)25-10-24-15/h4-8,18H,9-10H2,1-3H3,(H,19,20)
InChIKeyHHIUBJBRMOMTKW-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.02
Rot. Bonds6

About N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine

N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine (PubChem CID 163612764) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine
PubChem CID163612764
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC NameN-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine
SMILESCOC(Nc1ccn(Cc2c(C)noc2C)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O4/c1-11-14(12(2)26-21-11)9-22-7-6-17(20-22)19-18(23-3)13-4-5-15-16(8-13)25-10-24-15/h4-8,18H,9-10H2,1-3H3,(H,19,20)
InChIKeyHHIUBJBRMOMTKW-UHFFFAOYSA-N
XLogP3.02
TPSA83.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 43689451
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18143430
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine
CID 123386935
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine
CID 123705639
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]tetrazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 58409633
N-[(2,3-dimethoxyphenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-methoxy-2-methylphenyl)methyl]pyrazol-3-amine;1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpyrazol-3-amine
CID 162006384
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl]propan-2-one
CID 148782583
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 51306880
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110731011
4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646655
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-sulfonamide
CID 110870133
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55523986

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine?
The IUPAC name of N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine (CID 163612764) is N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine?
The canonical SMILES for N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine is COC(Nc1ccn(Cc2c(C)noc2C)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine?
The InChIKey is HHIUBJBRMOMTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-14(12(2)26-21-11)9-22-7-6-17(20-22)19-18(23-3)13-4-5-15-16(8-13)25-10-24-15/h4-8,18H,9-10H2,1-3H3,(H,19,20).
What are the key properties of N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine?
N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine has a molecular weight of 356.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-5-yl(methoxy)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-amine is sourced from PubChem (CID 163612764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).