(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C23H25Cl2N3O2 — CID 143395361

IUPAC(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NC2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C23H25Cl2N3O2/c1-14-21(23(30)26-17-5-3-2-4-6-17)27-28(20-12-9-16(24)13-19(20)25)22(14)15-7-10-18(29)11-8-15/h7-14,17,22,29H,2-6H2,1H3,(H,26,30)/t14-,22+/m0/s1
InChIKeyTVMGJOKHNLNYBM-RCDICMHDSA-N
MW446.38 g/mol
LogP5.70
Rot. Bonds4

About (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 143395361) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID143395361
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NC2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C23H25Cl2N3O2/c1-14-21(23(30)26-17-5-3-2-4-6-17)27-28(20-12-9-16(24)13-19(20)25)22(14)15-7-10-18(29)11-8-15/h7-14,17,22,29H,2-6H2,1H3,(H,26,30)/t14-,22+/m0/s1
InChIKeyTVMGJOKHNLNYBM-RCDICMHDSA-N
XLogP5.70
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 143395361) is (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)NC2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is TVMGJOKHNLNYBM-RCDICMHDSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-14-21(23(30)26-17-5-3-2-4-6-17)27-28(20-12-9-16(24)13-19(20)25)22(14)15-7-10-18(29)11-8-15/h7-14,17,22,29H,2-6H2,1H3,(H,26,30)/t14-,22+/m0/s1.
What are the key properties of (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 446.38 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 143395361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).