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

C11H10ClN3O2 — CID 117382468

IUPAC3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2ccc3c(c2Cl)OCO3)cc1N
InChIInChI=1S/C11H10ClN3O2/c1-15-9(13)4-7(14-15)6-2-3-8-11(10(6)12)17-5-16-8/h2-4H,5,13H2,1H3
InChIKeyYUYZOPBUDGRXIA-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.05
Rot. Bonds1

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

3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine (PubChem CID 117382468) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
PubChem CID117382468
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2ccc3c(c2Cl)OCO3)cc1N
InChIInChI=1S/C11H10ClN3O2/c1-15-9(13)4-7(14-15)6-2-3-8-11(10(6)12)17-5-16-8/h2-4H,5,13H2,1H3
InChIKeyYUYZOPBUDGRXIA-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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Related Compounds

1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117476970
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
CID 117421184
1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
CID 117444365
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazol-5-amine
CID 117418476
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
CID 117451239
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
3-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117473933
5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117422475

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine (CID 117382468) is 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine is Cn1nc(-c2ccc3c(c2Cl)OCO3)cc1N.
What is the InChIKey of 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
The InChIKey is YUYZOPBUDGRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-15-9(13)4-7(14-15)6-2-3-8-11(10(6)12)17-5-16-8/h2-4H,5,13H2,1H3.
What are the key properties of 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine?
3-(4-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 3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117382468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).