1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide

C19H18BrN7O2 — CID 3230297

IUPAC1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccc(-n2cnnn2)cc1)C1CCCN1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN7O2/c20-13-3-5-15(6-4-13)23-19(29)26-11-1-2-17(26)18(28)22-14-7-9-16(10-8-14)27-12-21-24-25-27/h3-10,12,17H,1-2,11H2,(H,22,28)(H,23,29)
InChIKeySGIBAVMGYVSYMH-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.06
Rot. Bonds4

About 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide

1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 3230297) has the molecular formula C19H18BrN7O2 and a molecular weight of 456.30 g/mol. Its IUPAC name is 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID3230297
Molecular FormulaC19H18BrN7O2
Molecular Weight456.30 g/mol
Exact Mass455.07
IUPAC Name1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccc(-n2cnnn2)cc1)C1CCCN1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN7O2/c20-13-3-5-15(6-4-13)23-19(29)26-11-1-2-17(26)18(28)22-14-7-9-16(10-8-14)27-12-21-24-25-27/h3-10,12,17H,1-2,11H2,(H,22,28)(H,23,29)
InChIKeySGIBAVMGYVSYMH-UHFFFAOYSA-N
XLogP3.06
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 3230297) is 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide is O=C(Nc1ccc(-n2cnnn2)cc1)C1CCCN1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is SGIBAVMGYVSYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN7O2/c20-13-3-5-15(6-4-13)23-19(29)26-11-1-2-17(26)18(28)22-14-7-9-16(10-8-14)27-12-21-24-25-27/h3-10,12,17H,1-2,11H2,(H,22,28)(H,23,29).
What are the key properties of 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide?
1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 456.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromophenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3230297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).