3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide

C12H10Cl2N4O3 — CID 118669522

IUPAC3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(N)n[nH]c1C1COc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C12H10Cl2N4O3/c13-4-1-6-7(2-5(4)14)21-8(3-20-6)10-9(12(16)19)11(15)18-17-10/h1-2,8H,3H2,(H2,16,19)(H3,15,17,18)
InChIKeyNTLCHIUFXALMLC-UHFFFAOYSA-N
MW329.14 g/mol
LogP1.91
Rot. Bonds2

About 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide

3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide (PubChem CID 118669522) has the molecular formula C12H10Cl2N4O3 and a molecular weight of 329.14 g/mol. Its IUPAC name is 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide
PubChem CID118669522
Molecular FormulaC12H10Cl2N4O3
Molecular Weight329.14 g/mol
Exact Mass328.01
IUPAC Name3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(N)n[nH]c1C1COc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C12H10Cl2N4O3/c13-4-1-6-7(2-5(4)14)21-8(3-20-6)10-9(12(16)19)11(15)18-17-10/h1-2,8H,3H2,(H2,16,19)(H3,15,17,18)
InChIKeyNTLCHIUFXALMLC-UHFFFAOYSA-N
XLogP1.91
TPSA116.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide (CID 118669522) is 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide is NC(=O)c1c(N)n[nH]c1C1COc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is NTLCHIUFXALMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O3/c13-4-1-6-7(2-5(4)14)21-8(3-20-6)10-9(12(16)19)11(15)18-17-10/h1-2,8H,3H2,(H2,16,19)(H3,15,17,18).
What are the key properties of 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide?
3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 329.14 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118669522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).