4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine

C11H10ClN3O2 — CID 117382481

IUPAC4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
SMILESCn1ncc(-c2cc3c(cc2Cl)OCO3)c1N
InChIInChI=1S/C11H10ClN3O2/c1-15-11(13)7(4-14-15)6-2-9-10(3-8(6)12)17-5-16-9/h2-4H,5,13H2,1H3
InChIKeyBAAZSWCJQKGBMM-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.05
Rot. Bonds1

About 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine

4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine (PubChem CID 117382481) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
PubChem CID117382481
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
SMILESCn1ncc(-c2cc3c(cc2Cl)OCO3)c1N
InChIInChI=1S/C11H10ClN3O2/c1-15-11(13)7(4-14-15)6-2-9-10(3-8(6)12)17-5-16-9/h2-4H,5,13H2,1H3
InChIKeyBAAZSWCJQKGBMM-UHFFFAOYSA-N
XLogP2.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine (CID 117382481) is 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine is Cn1ncc(-c2cc3c(cc2Cl)OCO3)c1N.
What is the InChIKey of 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The InChIKey is BAAZSWCJQKGBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-15-11(13)7(4-14-15)6-2-9-10(3-8(6)12)17-5-16-9/h2-4H,5,13H2,1H3.
What are the key properties of 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine has a molecular weight of 251.67 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117382481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).