8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C12H10ClN3O3 — CID 117448616

IUPAC8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESNc1cc(-c2cc(Cl)c(C=O)c3c2OCCO3)[nH]n1
InChIInChI=1S/C12H10ClN3O3/c13-8-3-6(9-4-10(14)16-15-9)11-12(7(8)5-17)19-2-1-18-11/h3-5H,1-2H2,(H3,14,15,16)
InChIKeyCSZWGICUPWPGJB-UHFFFAOYSA-N
MW279.68 g/mol
LogP1.90
Rot. Bonds2

About 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 117448616) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID117448616
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESNc1cc(-c2cc(Cl)c(C=O)c3c2OCCO3)[nH]n1
InChIInChI=1S/C12H10ClN3O3/c13-8-3-6(9-4-10(14)16-15-9)11-12(7(8)5-17)19-2-1-18-11/h3-5H,1-2H2,(H3,14,15,16)
InChIKeyCSZWGICUPWPGJB-UHFFFAOYSA-N
XLogP1.90
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117427132
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807
8-(2-aminopropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117392272
5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
CID 117482126
5-(2,3-dihydro-1-benzofuran-7-yl)-1H-pyrazol-3-amine
CID 117290116
5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117341723
6-chloro-8-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117476490
5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine
CID 117459208
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117369983
5-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-1H-pyrazol-3-amine
CID 117414117
7-(2-aminopropan-2-yl)-5-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117356137
2-(3-amino-1H-pyrazol-5-yl)-4-fluorobenzaldehyde
CID 117293129

Frequently Asked Questions

What is the IUPAC name of 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 117448616) is 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is Nc1cc(-c2cc(Cl)c(C=O)c3c2OCCO3)[nH]n1.
What is the InChIKey of 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is CSZWGICUPWPGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-8-3-6(9-4-10(14)16-15-9)11-12(7(8)5-17)19-2-1-18-11/h3-5H,1-2H2,(H3,14,15,16).
What are the key properties of 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 279.68 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-amino-1H-pyrazol-5-yl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 117448616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).