4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine

C12H12ClN3O2 — CID 117418419

IUPAC4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
SMILESCC1(C)Oc2cc(-c3cn[nH]c3N)cc(Cl)c2O1
InChIInChI=1S/C12H12ClN3O2/c1-12(2)17-9-4-6(3-8(13)10(9)18-12)7-5-15-16-11(7)14/h3-5H,1-2H3,(H3,14,15,16)
InChIKeyXLFQGSRCAUUERS-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.82
Rot. Bonds1

About 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine

4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine (PubChem CID 117418419) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
PubChem CID117418419
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
SMILESCC1(C)Oc2cc(-c3cn[nH]c3N)cc(Cl)c2O1
InChIInChI=1S/C12H12ClN3O2/c1-12(2)17-9-4-6(3-8(13)10(9)18-12)7-5-15-16-11(7)14/h3-5H,1-2H3,(H3,14,15,16)
InChIKeyXLFQGSRCAUUERS-UHFFFAOYSA-N
XLogP2.82
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromo-5-chloro-4-fluorophenyl)-1H-pyrazol-5-amine
CID 117469643
4-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazol-5-amine
CID 117351847
3-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117476311
4-(4-chloro-1-methylindol-6-yl)-1H-pyrazol-5-amine
CID 117369267
4-(3-chloro-4-methylsulfonylphenyl)-1H-pyrazol-5-amine
CID 117432033
4-(3,5-dimethoxyphenyl)-1H-pyrazol-5-amine
CID 978094
4-(3,5-difluoro-4-methylphenyl)-1H-pyrazol-5-amine
CID 117298238
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine
CID 117418426
4-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117418417
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117382466
[1-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452645
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 22831583

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine (CID 117418419) is 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine is CC1(C)Oc2cc(-c3cn[nH]c3N)cc(Cl)c2O1.
What is the InChIKey of 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine?
The InChIKey is XLFQGSRCAUUERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-12(2)17-9-4-6(3-8(13)10(9)18-12)7-5-15-16-11(7)14/h3-5H,1-2H3,(H3,14,15,16).
What are the key properties of 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine?
4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine has a molecular weight of 265.70 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine is sourced from PubChem (CID 117418419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).