ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate

C23H25FN4O3 — CID 58851754

IUPACethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C23H25FN4O3/c1-5-31-21(29)15-9-8-10-16(13-15)28-20(14-19(27-28)23(2,3)4)26-22(30)25-18-12-7-6-11-17(18)24/h6-14H,5H2,1-4H3,(H2,25,26,30)
InChIKeyZDBRZVRHUVNPNE-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.13
Rot. Bonds5

About ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate

ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate (PubChem CID 58851754) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
PubChem CID58851754
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Nameethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C23H25FN4O3/c1-5-31-21(29)15-9-8-10-16(13-15)28-20(14-19(27-28)23(2,3)4)26-22(30)25-18-12-7-6-11-17(18)24/h6-14H,5H2,1-4H3,(H2,25,26,30)
InChIKeyZDBRZVRHUVNPNE-UHFFFAOYSA-N
XLogP5.13
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 4802531
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Ethyl 3-(3-{3,5-dimethyl-1-[6-(piperidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16026920
Ethyl 3-({[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]carbamoyl}amino)benzoate
CID 16028464
[2-[(5-tert-butyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2082046
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 3-[3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-B]pyridine-4-amido]benzoate
CID 16019382
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
Ethyl 3-(3-{3,5-dimethyl-1-[6-(pyrrolidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16026799
Ethyl 3-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate (CID 58851754) is ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2F)c1.
What is the InChIKey of ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The InChIKey is ZDBRZVRHUVNPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-5-31-21(29)15-9-8-10-16(13-15)28-20(14-19(27-28)23(2,3)4)26-22(30)25-18-12-7-6-11-17(18)24/h6-14H,5H2,1-4H3,(H2,25,26,30).
What are the key properties of ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate has a molecular weight of 424.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 58851754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).