4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C27H26N4O4 — CID 3403113

IUPAC4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C27H26N4O4/c1-15-23(26(32)30-28-15)25(24-16(2)29-31-27(24)33)18-11-12-21(22(13-18)34-3)35-14-19-9-6-8-17-7-4-5-10-20(17)19/h4-13,25H,14H2,1-3H3,(H2,28,30,32)(H2,29,31,33)
InChIKeyIKCSZBXAVRLVGO-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.26
Rot. Bonds7

About 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3403113) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3403113
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C27H26N4O4/c1-15-23(26(32)30-28-15)25(24-16(2)29-31-27(24)33)18-11-12-21(22(13-18)34-3)35-14-19-9-6-8-17-7-4-5-10-20(17)19/h4-13,25H,14H2,1-3H3,(H2,28,30,32)(H2,29,31,33)
InChIKeyIKCSZBXAVRLVGO-UHFFFAOYSA-N
XLogP4.26
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3403113) is 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is IKCSZBXAVRLVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-15-23(26(32)30-28-15)25(24-16(2)29-31-27(24)33)18-11-12-21(22(13-18)34-3)35-14-19-9-6-8-17-7-4-5-10-20(17)19/h4-13,25H,14H2,1-3H3,(H2,28,30,32)(H2,29,31,33).
What are the key properties of 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 470.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3403113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).