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

C14H15N3O3 — CID 9451673

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C14H15N3O3/c1-17-9-10(8-15-17)14(18)16-11-3-4-12-13(7-11)20-6-2-5-19-12/h3-4,7-9H,2,5-6H2,1H3,(H,16,18)
InChIKeyKBNNVPSJPCLVSE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.83
Rot. Bonds2

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 9451673) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
PubChem CID9451673
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C14H15N3O3/c1-17-9-10(8-15-17)14(18)16-11-3-4-12-13(7-11)20-6-2-5-19-12/h3-4,7-9H,2,5-6H2,1H3,(H,16,18)
InChIKeyKBNNVPSJPCLVSE-UHFFFAOYSA-N
XLogP1.83
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide (CID 9451673) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is KBNNVPSJPCLVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-17-9-10(8-15-17)14(18)16-11-3-4-12-13(7-11)20-6-2-5-19-12/h3-4,7-9H,2,5-6H2,1H3,(H,16,18).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 9451673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).