3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid

C16H16N2O4 — CID 4961903

IUPAC3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1cc(C=CC(=O)O)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H16N2O4/c1-18-10-12(4-6-15(19)20)16(17-18)11-3-5-13-14(9-11)22-8-2-7-21-13/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)
InChIKeyYGVASPAFJZHJTM-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.35
Rot. Bonds3

About 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid

3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 4961903) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID4961903
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1cc(C=CC(=O)O)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C16H16N2O4/c1-18-10-12(4-6-15(19)20)16(17-18)11-3-5-13-14(9-11)22-8-2-7-21-13/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)
InChIKeyYGVASPAFJZHJTM-UHFFFAOYSA-N
XLogP2.35
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266108
methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
CID 146076912
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46651776
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6235927
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
CID 30377887
(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
CID 42932150
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266666
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,1-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31180290
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27048956

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 4961903) is 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid is Cn1cc(C=CC(=O)O)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is YGVASPAFJZHJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-18-10-12(4-6-15(19)20)16(17-18)11-3-5-13-14(9-11)22-8-2-7-21-13/h3-6,9-10H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 4961903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).