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

C23H25Cl2N3O3 — CID 59850328

IUPAC(3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-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(O)cc1
InChIInChI=1S/C23H25Cl2N3O3/c1-13-21(23(31)26-18-4-2-3-5-20(18)30)27-28(19-11-8-15(24)12-17(19)25)22(13)14-6-9-16(29)10-7-14/h6-13,18,20,22,29-30H,2-5H2,1H3,(H,26,31)/t13-,18+,20+,22+/m1/s1
InChIKeyDJAFVSWTJQYZIS-OOPQOARISA-N
MW462.38 g/mol
LogP4.67
Rot. Bonds4

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

(3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 59850328) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID59850328
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name(3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-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(O)cc1
InChIInChI=1S/C23H25Cl2N3O3/c1-13-21(23(31)26-18-4-2-3-5-20(18)30)27-28(19-11-8-15(24)12-17(19)25)22(13)14-6-9-16(29)10-7-14/h6-13,18,20,22,29-30H,2-5H2,1H3,(H,26,31)/t13-,18+,20+,22+/m1/s1
InChIKeyDJAFVSWTJQYZIS-OOPQOARISA-N
XLogP4.67
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methyl-butanamide
CID 11237172
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide
CID 58326348
(3S,4S)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 59850325
(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 59850333
(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 59850335
(3S,4S)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 59850336
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112612
(3R,4R)-2-(2,4-dichlorophenyl)-N-(2,3-dihydroindol-1-yl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16041706
(3S,4R)-2-(2,4-dichlorophenyl)-N-(2,3-dihydroindol-1-yl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16041707
(3R,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16042650
(3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16042651
(3R,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16042828

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 59850328) is (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-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(O)cc1.
What is the InChIKey of (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is DJAFVSWTJQYZIS-OOPQOARISA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-13-21(23(31)26-18-4-2-3-5-20(18)30)27-28(19-11-8-15(24)12-17(19)25)22(13)14-6-9-16(29)10-7-14/h6-13,18,20,22,29-30H,2-5H2,1H3,(H,26,31)/t13-,18+,20+,22+/m1/s1.
What are the key properties of (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 462.38 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(2,4-dichlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 59850328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).