N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide

C21H17BrN4O3 — CID 2471328

IUPACN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H17BrN4O3/c22-16-4-1-2-5-17(16)24-21(27)15-13-26(9-3-8-23)25-20(15)14-6-7-18-19(12-14)29-11-10-28-18/h1-2,4-7,12-13H,3,9-11H2,(H,24,27)
InChIKeyFCIBRFWYSDWBAD-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.25
Rot. Bonds5

About N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide

N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide (PubChem CID 2471328) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
PubChem CID2471328
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H17BrN4O3/c22-16-4-1-2-5-17(16)24-21(27)15-13-26(9-3-8-23)25-20(15)14-6-7-18-19(12-14)29-11-10-28-18/h1-2,4-7,12-13H,3,9-11H2,(H,24,27)
InChIKeyFCIBRFWYSDWBAD-UHFFFAOYSA-N
XLogP4.25
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide (CID 2471328) is N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The InChIKey is FCIBRFWYSDWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c22-16-4-1-2-5-17(16)24-21(27)15-13-26(9-3-8-23)25-20(15)14-6-7-18-19(12-14)29-11-10-28-18/h1-2,4-7,12-13H,3,9-11H2,(H,24,27).
What are the key properties of N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide has a molecular weight of 453.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 2471328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).