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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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).