[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone

C21H23FN2O3 — CID 71186773

IUPAC[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C)c(F)c3)C(C)(C)C2)cc1OC
InChIInChI=1S/C21H23FN2O3/c1-13-6-7-15(10-16(13)22)20(25)24-21(2,3)12-17(23-24)14-8-9-18(26-4)19(11-14)27-5/h6-11H,12H2,1-5H3
InChIKeyGZJFBSRTWBVQDO-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.18
Rot. Bonds4

About [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone

[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 71186773) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID71186773
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(C)c(F)c3)C(C)(C)C2)cc1OC
InChIInChI=1S/C21H23FN2O3/c1-13-6-7-15(10-16(13)22)20(25)24-21(2,3)12-17(23-24)14-8-9-18(26-4)19(11-14)27-5/h6-11H,12H2,1-5H3
InChIKeyGZJFBSRTWBVQDO-UHFFFAOYSA-N
XLogP4.18
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
CID 71203505
[5-(3,4-dimethoxyphenyl)-4,4-dimethyl-3H-pyrazol-2-yl]-(3-fluoro-4-methylphenyl)methanone
CID 71184919
(3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
CID 89369072
(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
(3,4-dimethoxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1079188
1-(3-fluoro-4-methoxybenzoyl)-2,2-dimethylpyrrolidin-3-one
CID 115275113
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 174718033
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 66866495
[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079190
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 71186773) is [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone is COc1ccc(C2=NN(C(=O)c3ccc(C)c(F)c3)C(C)(C)C2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is GZJFBSRTWBVQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-13-6-7-15(10-16(13)22)20(25)24-21(2,3)12-17(23-24)14-8-9-18(26-4)19(11-14)27-5/h6-11H,12H2,1-5H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 370.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 71186773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).