N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide

C19H17F3N4O2S — CID 26725781

IUPACN-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)14-4-5-16(26-9-2-8-24-26)15(11-14)25-17(27)3-1-7-23-18(28)13-6-10-29-12-13/h2,4-6,8-12H,1,3,7H2,(H,23,28)(H,25,27)
InChIKeyVJCUVRVVKIWPOU-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.10
Rot. Bonds7

About N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide

N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide (PubChem CID 26725781) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide
PubChem CID26725781
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC NameN-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)14-4-5-16(26-9-2-8-24-26)15(11-14)25-17(27)3-1-7-23-18(28)13-6-10-29-12-13/h2,4-6,8-12H,1,3,7H2,(H,23,28)(H,25,27)
InChIKeyVJCUVRVVKIWPOU-UHFFFAOYSA-N
XLogP4.10
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide
CID 26725768
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
3,4-difluoro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725502
N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide
CID 36579974
4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725440
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
2-(4-methoxyphenoxy)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 26725520
2-cyclopentyloxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 51117583
N-[4-fluoro-2-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]pyridine-2-carboxamide
CID 55833499
5,6-dichloro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 46616651

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide (CID 26725781) is N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1.
What is the InChIKey of N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide?
The InChIKey is VJCUVRVVKIWPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-19(21,22)14-4-5-16(26-9-2-8-24-26)15(11-14)25-17(27)3-1-7-23-18(28)13-6-10-29-12-13/h2,4-6,8-12H,1,3,7H2,(H,23,28)(H,25,27).
What are the key properties of N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide?
N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide has a molecular weight of 422.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide is sourced from PubChem (CID 26725781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).