(4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one

C23H22Cl2N4O4 — CID 1390706

IUPAC(4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCOc1cc([C@H](c2c(C)[nH][nH]c2=O)[C@@H]2C(=O)NN=C2C)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-11-19(22(30)28-26-11)21(20-12(2)27-29-23(20)31)13-7-8-17(18(9-13)32-3)33-10-14-15(24)5-4-6-16(14)25/h4-9,19,21H,10H2,1-3H3,(H,28,30)(H2,27,29,31)/t19-,21+/m1/s1
InChIKeyVURMXIKCTUTWBL-CTNGQTDRSA-N
MW489.36 g/mol
LogP4.16
Rot. Bonds7

About (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one

(4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 1390706) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID1390706
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Name(4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCOc1cc([C@H](c2c(C)[nH][nH]c2=O)[C@@H]2C(=O)NN=C2C)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-11-19(22(30)28-26-11)21(20-12(2)27-29-23(20)31)13-7-8-17(18(9-13)32-3)33-10-14-15(24)5-4-6-16(14)25/h4-9,19,21H,10H2,1-3H3,(H,28,30)(H2,27,29,31)/t19-,21+/m1/s1
InChIKeyVURMXIKCTUTWBL-CTNGQTDRSA-N
XLogP4.16
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (CID 1390706) is (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is COc1cc([C@H](c2c(C)[nH][nH]c2=O)[C@@H]2C(=O)NN=C2C)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is VURMXIKCTUTWBL-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-11-19(22(30)28-26-11)21(20-12(2)27-29-23(20)31)13-7-8-17(18(9-13)32-3)33-10-14-15(24)5-4-6-16(14)25/h4-9,19,21H,10H2,1-3H3,(H,28,30)(H2,27,29,31)/t19-,21+/m1/s1.
What are the key properties of (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
(4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 489.36 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 1390706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).