1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide

C22H19BrN4O2 — CID 52951268

IUPAC1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide
SMILESN#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1
InChIInChI=1S/C22H19BrN4O2/c23-17-8-4-5-9-19(17)27-20(16-6-2-1-3-7-16)14-18(26-27)21(28)25-22(15-24)10-12-29-13-11-22/h1-9,14H,10-13H2,(H,25,28)
InChIKeyRIZWZUNPJWSHGQ-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.10
Rot. Bonds4

About 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide

1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide (PubChem CID 52951268) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide
PubChem CID52951268
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide
SMILESN#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1
InChIInChI=1S/C22H19BrN4O2/c23-17-8-4-5-9-19(17)27-20(16-6-2-1-3-7-16)14-18(26-27)21(28)25-22(15-24)10-12-29-13-11-22/h1-9,14H,10-13H2,(H,25,28)
InChIKeyRIZWZUNPJWSHGQ-UHFFFAOYSA-N
XLogP4.10
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide (CID 52951268) is 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide is N#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1.
What is the InChIKey of 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide?
The InChIKey is RIZWZUNPJWSHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c23-17-8-4-5-9-19(17)27-20(16-6-2-1-3-7-16)14-18(26-27)21(28)25-22(15-24)10-12-29-13-11-22/h1-9,14H,10-13H2,(H,25,28).
What are the key properties of 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide?
1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide has a molecular weight of 451.32 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 52951268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).