N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline

C26H26N4S — CID 6146424

IUPACN,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline
SMILESCCN(CC)c1ccc(/C=C2\CCc3cnn(-c4nc(-c5ccccc5)cs4)c32)cc1
InChIInChI=1S/C26H26N4S/c1-3-29(4-2)23-14-10-19(11-15-23)16-21-12-13-22-17-27-30(25(21)22)26-28-24(18-31-26)20-8-6-5-7-9-20/h5-11,14-18H,3-4,12-13H2,1-2H3/b21-16+
InChIKeyIAYYRUQGCDQAPZ-LTGZKZEYSA-N
MW426.59 g/mol
LogP6.33
Rot. Bonds6

About N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline

N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline (PubChem CID 6146424) has the molecular formula C26H26N4S and a molecular weight of 426.59 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline
PubChem CID6146424
Molecular FormulaC26H26N4S
Molecular Weight426.59 g/mol
Exact Mass426.19
IUPAC NameN,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline
SMILESCCN(CC)c1ccc(/C=C2\CCc3cnn(-c4nc(-c5ccccc5)cs4)c32)cc1
InChIInChI=1S/C26H26N4S/c1-3-29(4-2)23-14-10-19(11-15-23)16-21-12-13-22-17-27-30(25(21)22)26-28-24(18-31-26)20-8-6-5-7-9-20/h5-11,14-18H,3-4,12-13H2,1-2H3/b21-16+
InChIKeyIAYYRUQGCDQAPZ-LTGZKZEYSA-N
XLogP6.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline (CID 6146424) is N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline is CCN(CC)c1ccc(/C=C2\CCc3cnn(-c4nc(-c5ccccc5)cs4)c32)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline?
The InChIKey is IAYYRUQGCDQAPZ-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H26N4S/c1-3-29(4-2)23-14-10-19(11-15-23)16-21-12-13-22-17-27-30(25(21)22)26-28-24(18-31-26)20-8-6-5-7-9-20/h5-11,14-18H,3-4,12-13H2,1-2H3/b21-16+.
What are the key properties of N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline?
N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline has a molecular weight of 426.59 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-[1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]methyl]aniline is sourced from PubChem (CID 6146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).