4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C19H20N4O4 — CID 3157962

IUPAC4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESC#CCOc1ccc(OC)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C19H20N4O4/c1-5-8-27-14-7-6-12(26-4)9-13(14)17(15-10(2)20-22-18(15)24)16-11(3)21-23-19(16)25/h1,6-7,9,17H,8H2,2-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyVCVRPAWYFSEOOQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.54
Rot. Bonds6

About 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3157962) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3157962
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESC#CCOc1ccc(OC)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C19H20N4O4/c1-5-8-27-14-7-6-12(26-4)9-13(14)17(15-10(2)20-22-18(15)24)16-11(3)21-23-19(16)25/h1,6-7,9,17H,8H2,2-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyVCVRPAWYFSEOOQ-UHFFFAOYSA-N
XLogP1.54
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154672
4,4'-[(2,5-dimethoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2936192
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4,4'-{[5-bromo-2-(prop-2-yn-1-yloxy)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 3157964
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
ethyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154667
4,4'-({3-[(4-fluorobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2940429
4-[(2-Hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154671
4,4'-[(2-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2921843
4,4'-[(2,3-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 15993195
ethyl 3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)propanoate
CID 71706283

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3157962) is 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is C#CCOc1ccc(OC)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is VCVRPAWYFSEOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-5-8-27-14-7-6-12(26-4)9-13(14)17(15-10(2)20-22-18(15)24)16-11(3)21-23-19(16)25/h1,6-7,9,17H,8H2,2-4H3,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 368.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3157962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).