propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate

C22H22FN3O3 — CID 56543733

IUPACpropan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(=O)OC(C)C)c1
InChIInChI=1S/C22H22FN3O3/c1-14(2)29-20(27)12-24-22(28)19-13-26(18-9-7-17(23)8-10-18)25-21(19)16-6-4-5-15(3)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,28)
InChIKeySKIXCLPGPKOGNM-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.67
Rot. Bonds6

About propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate

propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate (PubChem CID 56543733) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate
PubChem CID56543733
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namepropan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(=O)OC(C)C)c1
InChIInChI=1S/C22H22FN3O3/c1-14(2)29-20(27)12-24-22(28)19-13-26(18-9-7-17(23)8-10-18)25-21(19)16-6-4-5-15(3)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,28)
InChIKeySKIXCLPGPKOGNM-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 24681997
N-[2-(benzylamino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 55676157
methyl 2-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 27682175
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-methylsulfonylpyrazole-4-carboxamide
CID 146154633
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxamide
CID 9301358
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 46652667
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[(1S)-1-pyridin-2-ylethyl]pyrazole-4-carboxamide
CID 40795701
N-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46518005
propan-2-yl 2-[[3-(4-ethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]acetate
CID 56551041
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46593839
[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate
CID 7800945
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 56546598

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate (CID 56543733) is propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate is Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate?
The InChIKey is SKIXCLPGPKOGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(2)29-20(27)12-24-22(28)19-13-26(18-9-7-17(23)8-10-18)25-21(19)16-6-4-5-15(3)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,28).
What are the key properties of propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate?
propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate has a molecular weight of 395.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 56543733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).