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

C12H12ClN3O2 — CID 117418429

IUPAC4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
SMILESCc1c2c(cc(Cl)c1-c1cnn(C)c1N)OCO2
InChIInChI=1S/C12H12ClN3O2/c1-6-10(7-4-15-16(2)12(7)14)8(13)3-9-11(6)18-5-17-9/h3-4H,5,14H2,1-2H3
InChIKeyZBRDTCPQAHTPMJ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.36
Rot. Bonds1

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

4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine (PubChem CID 117418429) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
PubChem CID117418429
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
SMILESCc1c2c(cc(Cl)c1-c1cnn(C)c1N)OCO2
InChIInChI=1S/C12H12ClN3O2/c1-6-10(7-4-15-16(2)12(7)14)8(13)3-9-11(6)18-5-17-9/h3-4H,5,14H2,1-2H3
InChIKeyZBRDTCPQAHTPMJ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382481
4-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117416685
4-(6-methoxy-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117369926
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117418547
4-(1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117309116
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117418562
3-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2-methoxy-4-methylphenol
CID 117422675
4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine
CID 117412217
4-(3-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazol-5-amine
CID 117351877
2-(5-amino-1-methylpyrazol-4-yl)-3-chloro-5-(trifluoromethyl)phenol
CID 117471111
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine (CID 117418429) is 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine is Cc1c2c(cc(Cl)c1-c1cnn(C)c1N)OCO2.
What is the InChIKey of 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The InChIKey is ZBRDTCPQAHTPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-6-10(7-4-15-16(2)12(7)14)8(13)3-9-11(6)18-5-17-9/h3-4H,5,14H2,1-2H3.
What are the key properties of 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine has a molecular weight of 265.70 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117418429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).