methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate

C22H24FN3O2 — CID 58958586

IUPACmethyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Nc1cc(C(C)(C)C)nn1-c1ccccc1C
InChIInChI=1S/C22H24FN3O2/c1-14-8-6-7-9-18(14)26-20(13-19(25-26)22(2,3)4)24-17-12-15(23)10-11-16(17)21(27)28-5/h6-13,24H,1-5H3
InChIKeyKMVCPZJGBHETCS-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.15
Rot. Bonds4

About methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate

methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate (PubChem CID 58958586) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate
PubChem CID58958586
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Namemethyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Nc1cc(C(C)(C)C)nn1-c1ccccc1C
InChIInChI=1S/C22H24FN3O2/c1-14-8-6-7-9-18(14)26-20(13-19(25-26)22(2,3)4)24-17-12-15(23)10-11-16(17)21(27)28-5/h6-13,24H,1-5H3
InChIKeyKMVCPZJGBHETCS-UHFFFAOYSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate (CID 58958586) is methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Nc1cc(C(C)(C)C)nn1-c1ccccc1C.
What is the InChIKey of methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate?
The InChIKey is KMVCPZJGBHETCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-14-8-6-7-9-18(14)26-20(13-19(25-26)22(2,3)4)24-17-12-15(23)10-11-16(17)21(27)28-5/h6-13,24H,1-5H3.
What are the key properties of methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate?
methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate has a molecular weight of 381.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoate is sourced from PubChem (CID 58958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).