ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid

C24H28IN5S — CID 162740305

IUPACethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid
SMILESC=C1C(Cc2ccc(C#N)cc2)CCCN1c1cc(-c2ccncc2)[nH]n1.CC.SI
InChIInChI=1S/C22H21N5.C2H6.HIS/c1-16-20(13-17-4-6-18(15-23)7-5-17)3-2-12-27(16)22-14-21(25-26-22)19-8-10-24-11-9-19;2*1-2/h4-11,14,20H,1-3,12-13H2,(H,25,26);1-2H3;2H
InChIKeyLTWBNVIHFQGQRW-UHFFFAOYSA-N
MW545.49 g/mol
LogP6.61
Rot. Bonds4

About ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid

ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid (PubChem CID 162740305) has the molecular formula C24H28IN5S and a molecular weight of 545.49 g/mol. Its IUPAC name is ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid.

Molecular Properties

Compound Nameethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid
PubChem CID162740305
Molecular FormulaC24H28IN5S
Molecular Weight545.49 g/mol
Exact Mass545.11
IUPAC Nameethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid
SMILESC=C1C(Cc2ccc(C#N)cc2)CCCN1c1cc(-c2ccncc2)[nH]n1.CC.SI
InChIInChI=1S/C22H21N5.C2H6.HIS/c1-16-20(13-17-4-6-18(15-23)7-5-17)3-2-12-27(16)22-14-21(25-26-22)19-8-10-24-11-9-19;2*1-2/h4-11,14,20H,1-3,12-13H2,(H,25,26);1-2H3;2H
InChIKeyLTWBNVIHFQGQRW-UHFFFAOYSA-N
XLogP6.61
TPSA68.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
CID 162784457
2-fluoro-4-[[(3R)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784490
(3S)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784547
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784385
(3S)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784441
(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
CID 162784532
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784404
(3R)-3-[(4-chlorophenyl)methyl]-4-methyl-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperazin-2-one
CID 162784388
3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784463
3-[(4-chlorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784483
(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784424
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid?
The IUPAC name of ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid (CID 162740305) is ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid.
What is the SMILES notation for ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid?
The canonical SMILES for ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid is C=C1C(Cc2ccc(C#N)cc2)CCCN1c1cc(-c2ccncc2)[nH]n1.CC.SI.
What is the InChIKey of ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid?
The InChIKey is LTWBNVIHFQGQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5.C2H6.HIS/c1-16-20(13-17-4-6-18(15-23)7-5-17)3-2-12-27(16)22-14-21(25-26-22)19-8-10-24-11-9-19;2*1-2/h4-11,14,20H,1-3,12-13H2,(H,25,26);1-2H3;2H.
What are the key properties of ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid?
ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid has a molecular weight of 545.49 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[2-methylidene-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile;thiohypoiodous acid is sourced from PubChem (CID 162740305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).