(3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

C23H24BrCl2N3O2 — CID 59850334

IUPAC(3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)N[C@H]2CCCC[C@@H]2O)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H24BrCl2N3O2/c1-13-21(23(31)27-18-4-2-3-5-20(18)30)28-29(19-11-10-16(25)12-17(19)26)22(13)14-6-8-15(24)9-7-14/h6-13,18,20,22,30H,2-5H2,1H3,(H,27,31)/t13-,18-,20-,22+/m0/s1
InChIKeyOTDMJSOUPMCBCJ-KLXBLDTQSA-N
MW525.27 g/mol
LogP5.73
Rot. Bonds4

About (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 59850334) has the molecular formula C23H24BrCl2N3O2 and a molecular weight of 525.27 g/mol. Its IUPAC name is (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID59850334
Molecular FormulaC23H24BrCl2N3O2
Molecular Weight525.27 g/mol
Exact Mass523.04
IUPAC Name(3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)N[C@H]2CCCC[C@@H]2O)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H24BrCl2N3O2/c1-13-21(23(31)27-18-4-2-3-5-20(18)30)28-29(19-11-10-16(25)12-17(19)26)22(13)14-6-8-15(24)9-7-14/h6-13,18,20,22,30H,2-5H2,1H3,(H,27,31)/t13-,18-,20-,22+/m0/s1
InChIKeyOTDMJSOUPMCBCJ-KLXBLDTQSA-N
XLogP5.73
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide with MolForge

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Related Compounds

(3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 59850328
(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111807
3-(4-bromophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 57452986
(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143395361
(3S,4S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 68906624
(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 66705688
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 51346993
(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 15986459
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111901
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
(3R,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-2-yl)-3,4-dihydropyrazole-5-carboxamide
CID 71213817
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 57453000

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 59850334) is (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)N[C@H]2CCCC[C@@H]2O)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is OTDMJSOUPMCBCJ-KLXBLDTQSA-N. The full InChI is InChI=1S/C23H24BrCl2N3O2/c1-13-21(23(31)27-18-4-2-3-5-20(18)30)28-29(19-11-10-16(25)12-17(19)26)22(13)14-6-8-15(24)9-7-14/h6-13,18,20,22,30H,2-5H2,1H3,(H,27,31)/t13-,18-,20-,22+/m0/s1.
What are the key properties of (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 525.27 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 59850334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).