ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile

C21H30N6OS — CID 156860247

IUPACethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
SMILESCC.CN.CNC.Cc1[nH]n(-c2ccc(S)cn2)c(=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H12N4OS.C2H7N.C2H6.CH5N/c1-10-15(12-4-2-11(8-17)3-5-12)16(21)20(19-10)14-7-6-13(22)9-18-14;1-3-2;2*1-2/h2-7,9,19,22H,1H3;3H,1-2H3;1-2H3;2H2,1H3
InChIKeyXZQOYJKLYIDGNA-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.13
Rot. Bonds2

About ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile

ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile (PubChem CID 156860247) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Nameethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
PubChem CID156860247
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Nameethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
SMILESCC.CN.CNC.Cc1[nH]n(-c2ccc(S)cn2)c(=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H12N4OS.C2H7N.C2H6.CH5N/c1-10-15(12-4-2-11(8-17)3-5-12)16(21)20(19-10)14-7-6-13(22)9-18-14;1-3-2;2*1-2/h2-7,9,19,22H,1H3;3H,1-2H3;1-2H3;2H2,1H3
InChIKeyXZQOYJKLYIDGNA-UHFFFAOYSA-N
XLogP3.13
TPSA112.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860155
4-[5-methyl-3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860223
4-[2-[5-[(R)-ethenylsulfinyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 166754627
4-[2-[5-(dimethylaminosulfonimidoyl)-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 156860208
4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
CID 174065227
4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile
CID 102311650
4-(4-isocyanophenyl)-5-methyl-2-[5-(methylsulfamoylamino)-2-pyridinyl]-1H-pyrazol-3-one
CID 168752755
6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-sulfonamide
CID 168752717
5-(dimethylsulfamoylamino)-2-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine
CID 168752694
methyl 6-[4-(4-isocyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylate
CID 168846311
N-[6-[4-(4-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4H-pyridin-3-ylidene]benzenesulfonamide
CID 166523693
5-methyl-2-(6-methyl-5-methylsulfonyl-2-pyridinyl)-4-(4-methylphenyl)-1H-pyrazol-3-one
CID 156860068

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile (CID 156860247) is ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile is CC.CN.CNC.Cc1[nH]n(-c2ccc(S)cn2)c(=O)c1-c1ccc(C#N)cc1.
What is the InChIKey of ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is XZQOYJKLYIDGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS.C2H7N.C2H6.CH5N/c1-10-15(12-4-2-11(8-17)3-5-12)16(21)20(19-10)14-7-6-13(22)9-18-14;1-3-2;2*1-2/h2-7,9,19,22H,1H3;3H,1-2H3;1-2H3;2H2,1H3.
What are the key properties of ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 414.58 g/mol, XLogP of 3.13, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;N-methylmethanamine;4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 156860247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).