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

C19H16BrN3O4 — CID 168649109

IUPACdimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cc(Br)cn3)cc2)C=CC=C1
InChIInChI=1S/C19H16BrN3O4/c1-26-18(24)16-5-3-4-10-22(17(16)19(25)27-2)14-6-8-15(9-7-14)23-12-13(20)11-21-23/h3-12H,1-2H3
InChIKeyCSXSWAFIFUIVSB-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.12
Rot. Bonds4

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

dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649109) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649109
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Namedimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cc(Br)cn3)cc2)C=CC=C1
InChIInChI=1S/C19H16BrN3O4/c1-26-18(24)16-5-3-4-10-22(17(16)19(25)27-2)14-6-8-15(9-7-14)23-12-13(20)11-21-23/h3-12H,1-2H3
InChIKeyCSXSWAFIFUIVSB-UHFFFAOYSA-N
XLogP3.12
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168649109) is dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-n3cc(Br)cn3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is CSXSWAFIFUIVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-26-18(24)16-5-3-4-10-22(17(16)19(25)27-2)14-6-8-15(9-7-14)23-12-13(20)11-21-23/h3-12H,1-2H3.
What are the key properties of dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 430.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(4-bromopyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).