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

C16H18N4O3 — CID 91962751

IUPAC4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1
InChIInChI=1S/C16H18N4O3/c1-8-12(15(21)19-17-8)14(13-9(2)18-20-16(13)22)10-5-4-6-11(7-10)23-3/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyKWAKKZWZQNBESO-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.53
Rot. Bonds4

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

4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 91962751) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID91962751
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1
InChIInChI=1S/C16H18N4O3/c1-8-12(15(21)19-17-8)14(13-9(2)18-20-16(13)22)10-5-4-6-11(7-10)23-3/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyKWAKKZWZQNBESO-UHFFFAOYSA-N
XLogP1.53
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
4-[(4-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3146764
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
CID 3148086
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
3-[3-(difluoromethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91641102
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163325546
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3485373
[(1R)-1-(3-methoxyphenyl)ethyl]-trimethylsilane
CID 132551583

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 91962751) is 4-[(3-methoxyphenyl)-(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-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1cccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is KWAKKZWZQNBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-8-12(15(21)19-17-8)14(13-9(2)18-20-16(13)22)10-5-4-6-11(7-10)23-3/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 314.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91962751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).