2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate

C19H24FN3O3 — CID 57446719

IUPAC2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate
SMILESCCn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)OCCF)c1
InChIInChI=1S/C19H24FN3O3/c1-5-23-15(12-16(22-23)19(2,3)4)17(24)21-14-8-6-7-13(11-14)18(25)26-10-9-20/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,24)
InChIKeyZWEGUQSZIXGKMW-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.58
Rot. Bonds6

About 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate

2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate (PubChem CID 57446719) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate
PubChem CID57446719
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate
SMILESCCn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)OCCF)c1
InChIInChI=1S/C19H24FN3O3/c1-5-23-15(12-16(22-23)19(2,3)4)17(24)21-14-8-6-7-13(11-14)18(25)26-10-9-20/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,24)
InChIKeyZWEGUQSZIXGKMW-UHFFFAOYSA-N
XLogP3.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
1-(3-(aminomethyl)phenyl)-N-(5-(ethoxy(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665520
1-(3-(aminomethyl)phenyl)-N-(3-(phenyl(propoxy)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665753
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
methyl 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386
methyl 5-({[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}amino)-2-morpholinobenzoate
CID 2809860
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
Ethyl 3-[(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)amino]benzoate
CID 16024845

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate (CID 57446719) is 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate is CCn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)OCCF)c1.
What is the InChIKey of 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate?
The InChIKey is ZWEGUQSZIXGKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-5-23-15(12-16(22-23)19(2,3)4)17(24)21-14-8-6-7-13(11-14)18(25)26-10-9-20/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,24).
What are the key properties of 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate?
2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate has a molecular weight of 361.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-[(3-tert-butyl-1-ethylpyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 57446719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).