dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate

C20H18ClN3O4 — CID 168648523

IUPACdimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cn3cc(Cl)cn3)c2)C=CC=C1
InChIInChI=1S/C20H18ClN3O4/c1-27-19(25)17-8-3-4-9-24(18(17)20(26)28-2)16-7-5-6-14(10-16)12-23-13-15(21)11-22-23/h3-11,13H,12H2,1-2H3
InChIKeyWFBNZEJNPHYIJU-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.07
Rot. Bonds5

About dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648523) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648523
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Namedimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Cn3cc(Cl)cn3)c2)C=CC=C1
InChIInChI=1S/C20H18ClN3O4/c1-27-19(25)17-8-3-4-9-24(18(17)20(26)28-2)16-7-5-6-14(10-16)12-23-13-15(21)11-22-23/h3-11,13H,12H2,1-2H3
InChIKeyWFBNZEJNPHYIJU-UHFFFAOYSA-N
XLogP3.07
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634003
dimethyl 1-[3-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
CID 168648475
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168646749
dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168648983
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648307
dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647484
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843
dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
CID 168650210

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate (CID 168648523) is dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(Cn3cc(Cl)cn3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is WFBNZEJNPHYIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-27-19(25)17-8-3-4-9-24(18(17)20(26)28-2)16-7-5-6-14(10-16)12-23-13-15(21)11-22-23/h3-11,13H,12H2,1-2H3.
What are the key properties of dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).