1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide

C16H20N4O3 — CID 167825875

IUPAC1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide
SMILESCC(N)Cn1cc(C(=O)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H20N4O3/c1-11(17)9-20-10-12(8-18-20)16(21)19-13-3-4-14-15(7-13)23-6-2-5-22-14/h3-4,7-8,10-11H,2,5-6,9,17H2,1H3,(H,19,21)
InChIKeyUELFJCZPIQPRNY-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.64
Rot. Bonds4

About 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide

1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide (PubChem CID 167825875) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide
PubChem CID167825875
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide
SMILESCC(N)Cn1cc(C(=O)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H20N4O3/c1-11(17)9-20-10-12(8-18-20)16(21)19-13-3-4-14-15(7-13)23-6-2-5-22-14/h3-4,7-8,10-11H,2,5-6,9,17H2,1H3,(H,19,21)
InChIKeyUELFJCZPIQPRNY-UHFFFAOYSA-N
XLogP1.64
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-4-carboxamide
CID 3249821
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
6-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151460
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 60527071
1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
CID 50772918
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
CID 63972545
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
CID 42151409
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
1-(2-methylpropyl)-N-pyridazin-4-ylpyrazole-4-carboxamide
CID 45255887
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide (CID 167825875) is 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide is CC(N)Cn1cc(C(=O)Nc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide?
The InChIKey is UELFJCZPIQPRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(17)9-20-10-12(8-18-20)16(21)19-13-3-4-14-15(7-13)23-6-2-5-22-14/h3-4,7-8,10-11H,2,5-6,9,17H2,1H3,(H,19,21).
What are the key properties of 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide?
1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 167825875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).