6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine

C11H10ClN3O2 — CID 43685924

IUPAC6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccn[nH]1)OCO2
InChIInChI=1S/C11H10ClN3O2/c12-8-3-10-11(17-6-16-10)4-9(8)13-5-7-1-2-14-15-7/h1-4,13H,5-6H2,(H,14,15)
InChIKeyJCYQZOYYLJLVFU-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.40
Rot. Bonds3

About 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine

6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 43685924) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID43685924
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccn[nH]1)OCO2
InChIInChI=1S/C11H10ClN3O2/c12-8-3-10-11(17-6-16-10)4-9(8)13-5-7-1-2-14-15-7/h1-4,13H,5-6H2,(H,14,15)
InChIKeyJCYQZOYYLJLVFU-UHFFFAOYSA-N
XLogP2.40
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 62329070
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 63092929
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
CID 102909590
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 113344577
4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662273

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine (CID 43685924) is 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1ccn[nH]1)OCO2.
What is the InChIKey of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is JCYQZOYYLJLVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-3-10-11(17-6-16-10)4-9(8)13-5-7-1-2-14-15-7/h1-4,13H,5-6H2,(H,14,15).
What are the key properties of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 251.67 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).