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

C22H23ClN4O3 — CID 163325987

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(OCc2ccccc2)c1)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C22H22N4O3.ClH/c1-13-18(21(27)25-23-13)20(19-14(2)24-26-22(19)28)16-9-6-10-17(11-16)29-12-15-7-4-3-5-8-15;/h3-11,20H,12H2,1-2H3,(H2,23,25,27)(H2,24,26,28);1H
InChIKeyYPEZKJGHVKOMFD-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.52
Rot. Bonds6

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

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride (PubChem CID 163325987) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride
PubChem CID163325987
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(OCc2ccccc2)c1)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C22H22N4O3.ClH/c1-13-18(21(27)25-23-13)20(19-14(2)24-26-22(19)28)16-9-6-10-17(11-16)29-12-15-7-4-3-5-8-15;/h3-11,20H,12H2,1-2H3,(H2,23,25,27)(H2,24,26,28);1H
InChIKeyYPEZKJGHVKOMFD-UHFFFAOYSA-N
XLogP3.52
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[[3-ethoxy-4-(2-phenylethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 50887345
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
[(2R)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834539
[(2S)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834538
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868
2-methoxy-2-(3-phenylmethoxyphenyl)acetaldehyde
CID 87552555
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride (CID 163325987) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride is Cc1[nH][nH]c(=O)c1C(c1cccc(OCc2ccccc2)c1)c1c(C)[nH][nH]c1=O.Cl.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride?
The InChIKey is YPEZKJGHVKOMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.ClH/c1-13-18(21(27)25-23-13)20(19-14(2)24-26-22(19)28)16-9-6-10-17(11-16)29-12-15-7-4-3-5-8-15;/h3-11,20H,12H2,1-2H3,(H2,23,25,27)(H2,24,26,28);1H.
What are the key properties of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride is sourced from PubChem (CID 163325987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).