ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid

C18H17F3N4O4 — CID 175889479

IUPACethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cn[nH]c1
InChIInChI=1S/C14H13F3N2O2.C4H4N2O2/c1-2-21-13(20)11-7-18-19(9-11)8-10-3-5-12(6-4-10)14(15,16)17;7-4(8)3-1-5-6-2-3/h3-7,9H,2,8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyYOBHMIZDVVDUEQ-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.23
Rot. Bonds5

About ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid (PubChem CID 175889479) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
PubChem CID175889479
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cn[nH]c1
InChIInChI=1S/C14H13F3N2O2.C4H4N2O2/c1-2-21-13(20)11-7-18-19(9-11)8-10-3-5-12(6-4-10)14(15,16)17;7-4(8)3-1-5-6-2-3/h3-7,9H,2,8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyYOBHMIZDVVDUEQ-UHFFFAOYSA-N
XLogP3.23
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
CID 159563321
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 158294833
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 170758594
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 169016643

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid?
The IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid (CID 175889479) is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid is CCOC(=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cn[nH]c1.
What is the InChIKey of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid?
The InChIKey is YOBHMIZDVVDUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2.C4H4N2O2/c1-2-21-13(20)11-7-18-19(9-11)8-10-3-5-12(6-4-10)14(15,16)17;7-4(8)3-1-5-6-2-3/h3-7,9H,2,8H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid?
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid has a molecular weight of 410.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 175889479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).