3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide

C21H22BrN3O3 — CID 56968835

IUPAC3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)(C)C1=NN(C(=O)Nc2ccc(Br)cc2)C(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22BrN3O3/c1-21(2,3)19-11-16(13-4-9-17-18(10-13)28-12-27-17)25(24-19)20(26)23-15-7-5-14(22)6-8-15/h4-10,16H,11-12H2,1-3H3,(H,23,26)
InChIKeyOZAHGWRCGDNJBI-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.56
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 56968835) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID56968835
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)(C)C1=NN(C(=O)Nc2ccc(Br)cc2)C(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H22BrN3O3/c1-21(2,3)19-11-16(13-4-9-17-18(10-13)28-12-27-17)25(24-19)20(26)23-15-7-5-14(22)6-8-15/h4-10,16H,11-12H2,1-3H3,(H,23,26)
InChIKeyOZAHGWRCGDNJBI-UHFFFAOYSA-N
XLogP5.56
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone
CID 118736837
(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025508
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1430021
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97182955
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 126777607
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564771
3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
CID 1292594
3-(1,3-benzodioxol-5-yl)-N-methylsulfanyl-3,4-dihydropyrazole-2-carboxamide
CID 166734072

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide (CID 56968835) is 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide is CC(C)(C)C1=NN(C(=O)Nc2ccc(Br)cc2)C(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is OZAHGWRCGDNJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-21(2,3)19-11-16(13-4-9-17-18(10-13)28-12-27-17)25(24-19)20(26)23-15-7-5-14(22)6-8-15/h4-10,16H,11-12H2,1-3H3,(H,23,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 444.33 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-5-tert-butyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 56968835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).