(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide

C21H21Cl3N4O2 — CID 15986129

IUPAC(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCOCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl3N4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-6-16(23)12-17(18)24)20(13)14-2-4-15(22)5-3-14/h2-7,12-13,20H,8-11H2,1H3,(H,26,29)/t13-,20+/m0/s1
InChIKeySMPDRUQYLJXHNV-RNODOKPDSA-N
MW467.78 g/mol
LogP4.56
Rot. Bonds4

About (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 15986129) has the molecular formula C21H21Cl3N4O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID15986129
Molecular FormulaC21H21Cl3N4O2
Molecular Weight467.78 g/mol
Exact Mass466.07
IUPAC Name(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCOCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H21Cl3N4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-6-16(23)12-17(18)24)20(13)14-2-4-15(22)5-3-14/h2-7,12-13,20H,8-11H2,1H3,(H,26,29)/t13-,20+/m0/s1
InChIKeySMPDRUQYLJXHNV-RNODOKPDSA-N
XLogP4.56
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 15986459
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 57453000
(3S,4R)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112451
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 160863969
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111901
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 57453050
(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69111938
(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 15987446
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3,4-dihydro-2H-pyridin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112439
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 15986551
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide (CID 15986129) is (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)NN2CCOCC2)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is SMPDRUQYLJXHNV-RNODOKPDSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-6-16(23)12-17(18)24)20(13)14-2-4-15(22)5-3-14/h2-7,12-13,20H,8-11H2,1H3,(H,26,29)/t13-,20+/m0/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide?
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 467.78 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 15986129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).