N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C14H15N3O3 — CID 60735915

IUPACN-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCc1cn[nH]c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H15N3O3/c18-14(15-7-10-8-16-17-9-10)11-2-3-12-13(6-11)20-5-1-4-19-12/h2-3,6,8-9H,1,4-5,7H2,(H,15,18)(H,16,17)
InChIKeyKHAVSDNCPTWAEC-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.50
Rot. Bonds3

About N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 60735915) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID60735915
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCc1cn[nH]c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H15N3O3/c18-14(15-7-10-8-16-17-9-10)11-2-3-12-13(6-11)20-5-1-4-19-12/h2-3,6,8-9H,1,4-5,7H2,(H,15,18)(H,16,17)
InChIKeyKHAVSDNCPTWAEC-UHFFFAOYSA-N
XLogP1.50
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54896960
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
3,5-diamino-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61138669
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 64532197
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18167334
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
2-(methylamino)-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 62178514
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 60735915) is N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCc1cn[nH]c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is KHAVSDNCPTWAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-14(15-7-10-8-16-17-9-10)11-2-3-12-13(6-11)20-5-1-4-19-12/h2-3,6,8-9H,1,4-5,7H2,(H,15,18)(H,16,17).
What are the key properties of N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 60735915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).