N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C12H11N3O3 — CID 61393027

IUPACN-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccn[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C12H11N3O3/c16-12(14-11-5-6-13-15-11)10-7-17-8-3-1-2-4-9(8)18-10/h1-6,10H,7H2,(H2,13,14,15,16)
InChIKeyQQIMDLVNUZGTAL-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.19
Rot. Bonds2

About N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 61393027) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID61393027
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC NameN-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccn[nH]1)C1COc2ccccc2O1
InChIInChI=1S/C12H11N3O3/c16-12(14-11-5-6-13-15-11)10-7-17-8-3-1-2-4-9(8)18-10/h1-6,10H,7H2,(H2,13,14,15,16)
InChIKeyQQIMDLVNUZGTAL-UHFFFAOYSA-N
XLogP1.19
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
CID 52897961
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2821547
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 61393027) is N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccn[nH]1)C1COc2ccccc2O1.
What is the InChIKey of N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QQIMDLVNUZGTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-12(14-11-5-6-13-15-11)10-7-17-8-3-1-2-4-9(8)18-10/h1-6,10H,7H2,(H2,13,14,15,16).
What are the key properties of N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 245.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 61393027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).