(4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one

C18H22N4O5 — CID 98464173

IUPAC(4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCOc1cc([C@@H](c2c(C)[nH][nH]c2=O)[C@H]2C(=O)NN=C2C)cc(OC)c1OC
InChIInChI=1S/C18H22N4O5/c1-8-13(17(23)21-19-8)15(14-9(2)20-22-18(14)24)10-6-11(25-3)16(27-5)12(7-10)26-4/h6-7,13,15H,1-5H3,(H,21,23)(H2,20,22,24)/t13-,15+/m0/s1
InChIKeyVGBANTJAMYEZND-DZGCQCFKSA-N
MW374.40 g/mol
LogP1.29
Rot. Bonds6

About (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one

(4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 98464173) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID98464173
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name(4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCOc1cc([C@@H](c2c(C)[nH][nH]c2=O)[C@H]2C(=O)NN=C2C)cc(OC)c1OC
InChIInChI=1S/C18H22N4O5/c1-8-13(17(23)21-19-8)15(14-9(2)20-22-18(14)24)10-6-11(25-3)16(27-5)12(7-10)26-4/h6-7,13,15H,1-5H3,(H,21,23)(H2,20,22,24)/t13-,15+/m0/s1
InChIKeyVGBANTJAMYEZND-DZGCQCFKSA-N
XLogP1.29
TPSA117.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4R)-3-methyl-4-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98464171
(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
methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 96557677
4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 170920928
4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 4567228
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154675
methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96556711
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 17132342
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 2912606
ethyl 2-[4-[(1S)-3-amino-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-5-oxo-1,2-dihydropyrazol-3-yl]acetate
CID 124890931

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one (CID 98464173) is (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one is COc1cc([C@@H](c2c(C)[nH][nH]c2=O)[C@H]2C(=O)NN=C2C)cc(OC)c1OC.
What is the InChIKey of (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is VGBANTJAMYEZND-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-8-13(17(23)21-19-8)15(14-9(2)20-22-18(14)24)10-6-11(25-3)16(27-5)12(7-10)26-4/h6-7,13,15H,1-5H3,(H,21,23)(H2,20,22,24)/t13-,15+/m0/s1.
What are the key properties of (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one?
(4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 374.40 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-4-[(S)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 98464173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).