N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide

C26H21N5O2 — CID 1104597

IUPACN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide
SMILESCc1c(NN=C(C#N)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H21N5O2/c1-18-24(26(33)31(30(18)2)22-11-7-4-8-12-22)29-28-23(17-27)25(32)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16,29H,1-2H3
InChIKeyCEUQERDGJFZWGT-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.33
Rot. Bonds6

About N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide

N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide (PubChem CID 1104597) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide.

Molecular Properties

Compound NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide
PubChem CID1104597
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide
SMILESCc1c(NN=C(C#N)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H21N5O2/c1-18-24(26(33)31(30(18)2)22-11-7-4-8-12-22)29-28-23(17-27)25(32)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16,29H,1-2H3
InChIKeyCEUQERDGJFZWGT-UHFFFAOYSA-N
XLogP4.33
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
CID 5441374
methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate
CID 70677178
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 4844360
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611
CID 175754430
CID 175754430
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 30832000
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide?
The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide (CID 1104597) is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide.
What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide?
The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide is Cc1c(NN=C(C#N)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide?
The InChIKey is CEUQERDGJFZWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-18-24(26(33)31(30(18)2)22-11-7-4-8-12-22)29-28-23(17-27)25(32)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16,29H,1-2H3.
What are the key properties of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide?
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide has a molecular weight of 435.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide is sourced from PubChem (CID 1104597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).