(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

C20H18ClN3O4 — CID 46425811

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cnn1-c1ccccn1
InChIInChI=1S/C20H18ClN3O4/c1-13-15(11-23-24(13)18-5-2-3-6-22-18)20(25)28-12-14-9-16(21)19-17(10-14)26-7-4-8-27-19/h2-3,5-6,9-11H,4,7-8,12H2,1H3
InChIKeyGHLFFHUBYULVFO-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.75
Rot. Bonds4

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46425811) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46425811
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cnn1-c1ccccn1
InChIInChI=1S/C20H18ClN3O4/c1-13-15(11-23-24(13)18-5-2-3-6-22-18)20(25)28-12-14-9-16(21)19-17(10-14)26-7-4-8-27-19/h2-3,5-6,9-11H,4,7-8,12H2,1H3
InChIKeyGHLFFHUBYULVFO-UHFFFAOYSA-N
XLogP3.75
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 39821356
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46481076
[2-(4-chloroanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641337
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55521678
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
CID 8748501
[2-(N-methylanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629523
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 38021766
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46425811) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is Cc1c(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cnn1-c1ccccn1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is GHLFFHUBYULVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13-15(11-23-24(13)18-5-2-3-6-22-18)20(25)28-12-14-9-16(21)19-17(10-14)26-7-4-8-27-19/h2-3,5-6,9-11H,4,7-8,12H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46425811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).