N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

C21H16F3N3O2S — CID 29092214

IUPACN-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H16F3N3O2S/c1-2-29-15-10-8-13(9-11-15)25-19(28)17-12-16-18(21(22,23)24)26-27(20(16)30-17)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,25,28)
InChIKeyOCAVNMWXGAOQQD-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.76
Rot. Bonds5

About N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 29092214) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID29092214
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC NameN-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H16F3N3O2S/c1-2-29-15-10-8-13(9-11-15)25-19(28)17-12-16-18(21(22,23)24)26-27(20(16)30-17)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,25,28)
InChIKeyOCAVNMWXGAOQQD-UHFFFAOYSA-N
XLogP5.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(4-ethoxybenzoyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 26187387
1-phenyl-N-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29096590
N-(3-chloro-4-imidazol-1-ylphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29096655
(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 53034790
N-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092207
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 44824032
N-(4-ethoxyphenyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 110685989
methyl 2-[[2-[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781823
3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 46540625
3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 3443199
1-methyl-N-[4-(3-methylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29097500
N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 29092214) is N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is CCOc1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is OCAVNMWXGAOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c1-2-29-15-10-8-13(9-11-15)25-19(28)17-12-16-18(21(22,23)24)26-27(20(16)30-17)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,25,28).
What are the key properties of N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 29092214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).