3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine

C12H12ClN3O2 — CID 117418476

IUPAC3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2c(Cl)ccc3c2OCCO3)cc1N
InChIInChI=1S/C12H12ClN3O2/c1-16-10(14)6-8(15-16)11-7(13)2-3-9-12(11)18-5-4-17-9/h2-3,6H,4-5,14H2,1H3
InChIKeySNKDOSJQIFNWPZ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.09
Rot. Bonds1

About 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine

3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine (PubChem CID 117418476) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
PubChem CID117418476
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2c(Cl)ccc3c2OCCO3)cc1N
InChIInChI=1S/C12H12ClN3O2/c1-16-10(14)6-8(15-16)11-7(13)2-3-9-12(11)18-5-4-17-9/h2-3,6H,4-5,14H2,1H3
InChIKeySNKDOSJQIFNWPZ-UHFFFAOYSA-N
XLogP2.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methylpyrazol-5-amine
CID 117412195
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
CID 117402139
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
CID 117444365
3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382468
3-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117473933
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
7-(5-amino-1-methylpyrazol-3-yl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 137004842
3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1-methylpyrazol-5-amine
CID 115111996
1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
3-(2-chloro-6-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117348185
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine (CID 117418476) is 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine is Cn1nc(-c2c(Cl)ccc3c2OCCO3)cc1N.
What is the InChIKey of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine?
The InChIKey is SNKDOSJQIFNWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-16-10(14)6-8(15-16)11-7(13)2-3-9-12(11)18-5-4-17-9/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine?
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine has a molecular weight of 265.70 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117418476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).