ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H21F3N4O4S — CID 43074489

IUPACethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CCCNC(=O)c3ccsc3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4S/c1-2-33-21(32)17-12-27-29(19(17)22(23,24)25)16-7-5-15(6-8-16)28-18(30)4-3-10-26-20(31)14-9-11-34-13-14/h5-9,11-13H,2-4,10H2,1H3,(H,26,31)(H,28,30)
InChIKeyHQHVZRVUOPBDPA-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.28
Rot. Bonds9

About ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 43074489) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID43074489
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Nameethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CCCNC(=O)c3ccsc3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4S/c1-2-33-21(32)17-12-27-29(19(17)22(23,24)25)16-7-5-15(6-8-16)28-18(30)4-3-10-26-20(31)14-9-11-34-13-14/h5-9,11-13H,2-4,10H2,1H3,(H,26,31)(H,28,30)
InChIKeyHQHVZRVUOPBDPA-UHFFFAOYSA-N
XLogP4.28
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119732809
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 31971388
ethyl 1-[4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074519

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 43074489) is ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)CCCNC(=O)c3ccsc3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HQHVZRVUOPBDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-2-33-21(32)17-12-27-29(19(17)22(23,24)25)16-7-5-15(6-8-16)28-18(30)4-3-10-26-20(31)14-9-11-34-13-14/h5-9,11-13H,2-4,10H2,1H3,(H,26,31)(H,28,30).
What are the key properties of ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 43074489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).