3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide

C20H19BrCl2N4OS — CID 15952382

IUPAC3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide
SMILESS=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H19BrCl2N4OS/c21-14-3-1-13(2-4-14)19-12-17(20(29)25-26-7-9-28-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,29)
InChIKeyRNGGQMUDWBGXGE-UHFFFAOYSA-N
MW514.28 g/mol
LogP5.23
Rot. Bonds4

About 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide

3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide (PubChem CID 15952382) has the molecular formula C20H19BrCl2N4OS and a molecular weight of 514.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide
PubChem CID15952382
Molecular FormulaC20H19BrCl2N4OS
Molecular Weight514.28 g/mol
Exact Mass511.98
IUPAC Name3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide
SMILESS=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H19BrCl2N4OS/c21-14-3-1-13(2-4-14)19-12-17(20(29)25-26-7-9-28-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,29)
InChIKeyRNGGQMUDWBGXGE-UHFFFAOYSA-N
XLogP5.23
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.28
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid
CID 25047699
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
CID 15952294
N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326323
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 67248946
(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89191488
(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 69381529
(3S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 87639880
(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 173125791
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;thiocyanic acid
CID 87794172
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
CID 15986129
3-(4-chlorophenyl)-N-cyclopropyl-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326291

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide?
The IUPAC name of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide (CID 15952382) is 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide?
The canonical SMILES for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide is S=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide?
The InChIKey is RNGGQMUDWBGXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrCl2N4OS/c21-14-3-1-13(2-4-14)19-12-17(20(29)25-26-7-9-28-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,29).
What are the key properties of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide?
3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide has a molecular weight of 514.28 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carbothioamide is sourced from PubChem (CID 15952382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).