4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine

C11H10ClN3O2 — CID 117382466

IUPAC4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C11H10ClN3O2/c12-8-4-10-9(16-1-2-17-10)3-6(8)7-5-14-15-11(7)13/h3-5H,1-2H2,(H3,13,14,15)
InChIKeyMWHSAQHEOWHOIA-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.08
Rot. Bonds1

About 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine

4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine (PubChem CID 117382466) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
PubChem CID117382466
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C11H10ClN3O2/c12-8-4-10-9(16-1-2-17-10)3-6(8)7-5-14-15-11(7)13/h3-5H,1-2H2,(H3,13,14,15)
InChIKeyMWHSAQHEOWHOIA-UHFFFAOYSA-N
XLogP2.08
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117341693
4-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117473927
4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
CID 117455930
4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine
CID 117401942
4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine
CID 117347951
4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-5-amine
CID 117311888
4-(2-chloro-5-methoxy-4-methylphenyl)-1H-pyrazol-5-amine
CID 117348168
4-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117418417
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-5-amine
CID 117476939
4-[2-chloro-4-(difluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 117360992
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1H-pyrazol-5-amine
CID 117328774
4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382481

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine (CID 117382466) is 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
The InChIKey is MWHSAQHEOWHOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-4-10-9(16-1-2-17-10)3-6(8)7-5-14-15-11(7)13/h3-5H,1-2H2,(H3,13,14,15).
What are the key properties of 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine has a molecular weight of 251.67 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine is sourced from PubChem (CID 117382466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).