N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide

C22H28N8O — CID 70677174

IUPACN'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide
SMILESCc1c(/N=N/C(C#N)=C(/N=C/N(C)C)N2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H28N8O/c1-17-20(22(31)30(28(17)4)18-11-7-5-8-12-18)26-25-19(15-23)21(24-16-27(2)3)29-13-9-6-10-14-29/h5,7-8,11-12,16H,6,9-10,13-14H2,1-4H3/b21-19-,24-16+,26-25+
InChIKeyKDKBUMKLCDXEGQ-URHMZMJUSA-N
MW420.52 g/mol
LogP3.34
Rot. Bonds6

About N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide

N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide (PubChem CID 70677174) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide
PubChem CID70677174
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC NameN'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide
SMILESCc1c(/N=N/C(C#N)=C(/N=C/N(C)C)N2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H28N8O/c1-17-20(22(31)30(28(17)4)18-11-7-5-8-12-18)26-25-19(15-23)21(24-16-27(2)3)29-13-9-6-10-14-29/h5,7-8,11-12,16H,6,9-10,13-14H2,1-4H3/b21-19-,24-16+,26-25+
InChIKeyKDKBUMKLCDXEGQ-URHMZMJUSA-N
XLogP3.34
TPSA94.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
(E)-2-[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
CID 171984066
methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate
CID 70677178
1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 42923545
1-N,4-N-bis[(E)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]piperazine-1,4-dicarbothioamide
CID 5470417
4-[[2-amino-4-(dimethylamino)phenyl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 15548714
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate
CID 91526043

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide (CID 70677174) is N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide is Cc1c(/N=N/C(C#N)=C(/N=C/N(C)C)N2CCCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide?
The InChIKey is KDKBUMKLCDXEGQ-URHMZMJUSA-N. The full InChI is InChI=1S/C22H28N8O/c1-17-20(22(31)30(28(17)4)18-11-7-5-8-12-18)26-25-19(15-23)21(24-16-27(2)3)29-13-9-6-10-14-29/h5,7-8,11-12,16H,6,9-10,13-14H2,1-4H3/b21-19-,24-16+,26-25+.
What are the key properties of N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide?
N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide has a molecular weight of 420.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-piperidin-1-ylethenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 70677174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).