4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C17H19ClN4O4 — CID 3154678

IUPAC4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Cl)c1O
InChIInChI=1S/C17H19ClN4O4/c1-4-26-11-6-9(5-10(18)15(11)23)14(12-7(2)19-21-16(12)24)13-8(3)20-22-17(13)25/h5-6,14,23H,4H2,1-3H3,(H2,19,21,24)(H2,20,22,25)
InChIKeyHUSZFKOWDCVMSJ-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.27
Rot. Bonds5

About 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3154678) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3154678
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Name4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Cl)c1O
InChIInChI=1S/C17H19ClN4O4/c1-4-26-11-6-9(5-10(18)15(11)23)14(12-7(2)19-21-16(12)24)13-8(3)20-22-17(13)25/h5-6,14,23H,4H2,1-3H3,(H2,19,21,24)(H2,20,22,25)
InChIKeyHUSZFKOWDCVMSJ-UHFFFAOYSA-N
XLogP2.27
TPSA126.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3154678) is 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Cl)c1O.
What is the InChIKey of 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is HUSZFKOWDCVMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c1-4-26-11-6-9(5-10(18)15(11)23)14(12-7(2)19-21-16(12)24)13-8(3)20-22-17(13)25/h5-6,14,23H,4H2,1-3H3,(H2,19,21,24)(H2,20,22,25).
What are the key properties of 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 378.82 g/mol, XLogP of 2.27, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3154678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).