ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate

C15H15F4N3O2 — CID 147397284

IUPACethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N(C)C)c(F)c1
InChIInChI=1S/C15H15F4N3O2/c1-4-24-14(23)9-5-6-11(10(16)7-9)22-13(21(2)3)8-12(20-22)15(17,18)19/h5-8H,4H2,1-3H3
InChIKeyDOASIKKUVQSGIT-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.27
Rot. Bonds4

About ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate

ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate (PubChem CID 147397284) has the molecular formula C15H15F4N3O2 and a molecular weight of 345.30 g/mol. Its IUPAC name is ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
PubChem CID147397284
Molecular FormulaC15H15F4N3O2
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Nameethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N(C)C)c(F)c1
InChIInChI=1S/C15H15F4N3O2/c1-4-24-14(23)9-5-6-11(10(16)7-9)22-13(21(2)3)8-12(20-22)15(17,18)19/h5-8H,4H2,1-3H3
InChIKeyDOASIKKUVQSGIT-UHFFFAOYSA-N
XLogP3.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
benzyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 799986
4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid isopropyl ester
CID 890111
4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl benzoate
CID 1349857
Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
4-(5-Amino-3-methyl-pyrazol-1-YL)-benzoic acid hydrochloride
CID 16192567
4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 780318
Ethyl 4-[[2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026437
ethyl 4-[5-(4-Trifluoromethylphenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]-benzoate
CID 44427626
4-(3,5-Dimethylpyrazol-1-yl)benzoic acid trifluoroacetate
CID 129881116
methyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 800475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate (CID 147397284) is ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate is CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N(C)C)c(F)c1.
What is the InChIKey of ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate?
The InChIKey is DOASIKKUVQSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O2/c1-4-24-14(23)9-5-6-11(10(16)7-9)22-13(21(2)3)8-12(20-22)15(17,18)19/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate?
ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate has a molecular weight of 345.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 147397284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).