N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide

C18H19N3O3 — CID 126811482

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1n[nH]c(C)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19N3O3/c1-3-4-5-6-16(22)19-18-17(12(2)20-21-18)13-7-8-14-15(11-13)24-10-9-23-14/h1,7-8,11H,4-6,9-10H2,2H3,(H2,19,20,21,22)
InChIKeyCGXMTGLYILGGQA-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.90
Rot. Bonds5

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide (PubChem CID 126811482) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide
PubChem CID126811482
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1n[nH]c(C)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19N3O3/c1-3-4-5-6-16(22)19-18-17(12(2)20-21-18)13-7-8-14-15(11-13)24-10-9-23-14/h1,7-8,11H,4-6,9-10H2,2H3,(H2,19,20,21,22)
InChIKeyCGXMTGLYILGGQA-UHFFFAOYSA-N
XLogP2.90
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 115594806
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
(2R)-N-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-3-yl]-4-benzylmorpholine-2-carboxamide
CID 96519383
N-[5-methyl-4-(4-methylphenyl)-1H-pyrazol-3-yl]-3-phenylpropanamide
CID 53197929
N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-3-(methylamino)propanamide
CID 167960960
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82118021
3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 71161145
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
CID 143852727
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
CID 4184413
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(4-methyl-1,3-thiazol-5-yl)-1H-indazol-3-yl]acetamide
CID 177233494

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide (CID 126811482) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide is C#CCCCC(=O)Nc1n[nH]c(C)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide?
The InChIKey is CGXMTGLYILGGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-4-5-6-16(22)19-18-17(12(2)20-21-18)13-7-8-14-15(11-13)24-10-9-23-14/h1,7-8,11H,4-6,9-10H2,2H3,(H2,19,20,21,22).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide has a molecular weight of 325.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]hex-5-ynamide is sourced from PubChem (CID 126811482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).