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

C23H21BrN4O2 — CID 52951378

IUPAC1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIInChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
InChIKeyGBQCPBWPELKWOE-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.41
Rot. Bonds4

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

1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide (PubChem CID 52951378) has the molecular formula C23H21BrN4O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide
PubChem CID52951378
Molecular FormulaC23H21BrN4O2
Molecular Weight465.35 g/mol
Exact Mass464.08
IUPAC Name1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIInChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29)
InChIKeyGBQCPBWPELKWOE-UHFFFAOYSA-N
XLogP4.41
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.41
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)-4-methyl-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide (CID 52951378) is 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide is Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1.
What is the InChIKey of 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide?
The InChIKey is GBQCPBWPELKWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2/c1-16-20(22(29)26-23(15-25)11-13-30-14-12-23)27-28(19-10-6-5-9-18(19)24)21(16)17-7-3-2-4-8-17/h2-10H,11-14H2,1H3,(H,26,29).
What are the key properties of 1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide?
1-(2-bromophenyl)-N-(4-cyanooxan-4-yl)-4-methyl-5-phenylpyrazole-3-carboxamide has a molecular weight of 465.35 g/mol, XLogP of 4.41, 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)-4-methyl-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 52951378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).