N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide

C23H19N5OS — CID 2997935

IUPACN-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide
SMILESN#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1
InChIInChI=1S/C23H19N5OS/c24-13-7-14-28-22(16-20(27-28)17-8-2-1-3-9-17)25-18-10-4-5-11-19(18)26-23(29)21-12-6-15-30-21/h1-6,8-12,15-16,25H,7,14H2,(H,26,29)
InChIKeyRLXHNPXLGYHYLL-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.52
Rot. Bonds7

About N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide

N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 2997935) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide
PubChem CID2997935
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC NameN-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide
SMILESN#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1
InChIInChI=1S/C23H19N5OS/c24-13-7-14-28-22(16-20(27-28)17-8-2-1-3-9-17)25-18-10-4-5-11-19(18)26-23(29)21-12-6-15-30-21/h1-6,8-12,15-16,25H,7,14H2,(H,26,29)
InChIKeyRLXHNPXLGYHYLL-UHFFFAOYSA-N
XLogP5.52
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-diphenylpyrazol-1-yl)propanenitrile
CID 2055003
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 51127361
N-(6-phenyl-2-pyridinyl)thiophene-2-carboxamide
CID 110482191
N-(2-cyanoethyl)thiophene-2-carboxamide
CID 60656092
N-[4-[(2-anilinophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9154188
N-(1-methyl-3-phenylpyrazol-5-yl)-2-thiophen-2-ylacetamide
CID 155909949
5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 47785354
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonylamino)benzoate
CID 55538730
N-(2-cyanoethyl)-4-(thiophene-2-carbonylamino)-1H-pyrazole-5-carboxamide
CID 68989743
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4781966
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
N-[2-(chloromethyl)phenyl]thiophene-2-carboxamide
CID 114298046

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide (CID 2997935) is N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide is N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is RLXHNPXLGYHYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c24-13-7-14-28-22(16-20(27-28)17-8-2-1-3-9-17)25-18-10-4-5-11-19(18)26-23(29)21-12-6-15-30-21/h1-6,8-12,15-16,25H,7,14H2,(H,26,29).
What are the key properties of N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide?
N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2997935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).