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

C22H23N3O3 — CID 176910261

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1cc(-c2ccc3c(c2)OCCCO3)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O3/c1-2-11-23-22(26)18-15-19(25(24-18)17-7-4-3-5-8-17)16-9-10-20-21(14-16)28-13-6-12-27-20/h3-5,7-10,14-15H,2,6,11-13H2,1H3,(H,23,26)
InChIKeyMZPFGKSJHGRLQH-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.84
Rot. Bonds5

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

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide (PubChem CID 176910261) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide
PubChem CID176910261
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1cc(-c2ccc3c(c2)OCCCO3)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O3/c1-2-11-23-22(26)18-15-19(25(24-18)17-7-4-3-5-8-17)16-9-10-20-21(14-16)28-13-6-12-27-20/h3-5,7-10,14-15H,2,6,11-13H2,1H3,(H,23,26)
InChIKeyMZPFGKSJHGRLQH-UHFFFAOYSA-N
XLogP3.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 78888374
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851443
5-(1,3-benzodioxol-5-yl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 46104803
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31855931
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
CID 30377887
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide
CID 51998508
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 56559254
5-(4-methoxyphenyl)-1-phenyl-N-(2-pyridin-2-ylethyl)pyrazole-3-carboxamide
CID 55775417
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide
CID 18829985
5-benzyl-4-oxo-N-propyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798056
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide
CID 82122112
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide (CID 176910261) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide is CCCNC(=O)c1cc(-c2ccc3c(c2)OCCCO3)n(-c2ccccc2)n1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide?
The InChIKey is MZPFGKSJHGRLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-11-23-22(26)18-15-19(25(24-18)17-7-4-3-5-8-17)16-9-10-20-21(14-16)28-13-6-12-27-20/h3-5,7-10,14-15H,2,6,11-13H2,1H3,(H,23,26).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenyl-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 176910261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).