methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate

C22H22FN3O3 — CID 30590805

IUPACmethyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C22H22FN3O3/c1-15-5-7-16(8-6-15)21-19(22(28)24-13-3-4-20(27)29-2)14-26(25-21)18-11-9-17(23)10-12-18/h5-12,14H,3-4,13H2,1-2H3,(H,24,28)
InChIKeyJFWUCMMVQRVRTB-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.67
Rot. Bonds7

About methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate

methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate (PubChem CID 30590805) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate
PubChem CID30590805
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namemethyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C22H22FN3O3/c1-15-5-7-16(8-6-15)21-19(22(28)24-13-3-4-20(27)29-2)14-26(25-21)18-11-9-17(23)10-12-18/h5-12,14H,3-4,13H2,1-2H3,(H,24,28)
InChIKeyJFWUCMMVQRVRTB-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 27682175
methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
CID 33234625
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18226016
(2-amino-2-oxoethyl) 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726954
[2-(methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726927
N-(4-imidazol-1-ylbutyl)-1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide
CID 55976787
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 26734824
N'-(2,5-dimethylfuran-3-carbonyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 26247367
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 46593838
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
3-(4-methoxyphenyl)-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 18205735
N-[2-(benzenesulfonyl)ethyl]-1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide
CID 60515331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate (CID 30590805) is methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1cn(-c2ccc(F)cc2)nc1-c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate?
The InChIKey is JFWUCMMVQRVRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-15-5-7-16(8-6-15)21-19(22(28)24-13-3-4-20(27)29-2)14-26(25-21)18-11-9-17(23)10-12-18/h5-12,14H,3-4,13H2,1-2H3,(H,24,28).
What are the key properties of methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate?
methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate has a molecular weight of 395.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 30590805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).