4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine

C12H11ClFN3O2 — CID 117455930

IUPAC4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C12H11ClFN3O2/c13-9-10(14)6(7-5-16-17-12(7)15)4-8-11(9)19-3-1-2-18-8/h4-5H,1-3H2,(H3,15,16,17)
InChIKeyPOWUMNULMJKVRK-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.61
Rot. Bonds1

About 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine

4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine (PubChem CID 117455930) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
PubChem CID117455930
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C12H11ClFN3O2/c13-9-10(14)6(7-5-16-17-12(7)15)4-8-11(9)19-3-1-2-18-8/h4-5H,1-3H2,(H3,15,16,17)
InChIKeyPOWUMNULMJKVRK-UHFFFAOYSA-N
XLogP2.61
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117473927
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117427132
4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117341693
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
CID 117382466
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-5-amine
CID 117375445
4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine
CID 117401942
4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine
CID 117482121
4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine
CID 117347951
4-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-5-amine
CID 117311888
4-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazol-5-amine
CID 117416678
3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 117498874
O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117372293

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine (CID 117455930) is 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1cc2c(c(Cl)c1F)OCCCO2.
What is the InChIKey of 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine?
The InChIKey is POWUMNULMJKVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c13-9-10(14)6(7-5-16-17-12(7)15)4-8-11(9)19-3-1-2-18-8/h4-5H,1-3H2,(H3,15,16,17).
What are the key properties of 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine?
4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine has a molecular weight of 283.69 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-5-amine is sourced from PubChem (CID 117455930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).