(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide

C20H16ClN5O2 — CID 5441374

IUPAC(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
SMILESCc1c(N/N=C(\C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H16ClN5O2/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)24-23-17(12-22)19(27)14-8-10-15(21)11-9-14/h3-11,24H,1-2H3/b23-17+
InChIKeyUFDYZAPZXVKHSJ-HAVVHWLPSA-N
MW393.83 g/mol
LogP3.31
Rot. Bonds5

About (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide

(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide (PubChem CID 5441374) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
PubChem CID5441374
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
SMILESCc1c(N/N=C(\C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H16ClN5O2/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)24-23-17(12-22)19(27)14-8-10-15(21)11-9-14/h3-11,24H,1-2H3/b23-17+
InChIKeyUFDYZAPZXVKHSJ-HAVVHWLPSA-N
XLogP3.31
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.31
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

N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide
CID 1104597
4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1369600
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate
CID 70677178
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 7434966
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxo-N-phenylbut-2-enamide
CID 24835848
1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23939039

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide (CID 5441374) is (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide is Cc1c(N/N=C(\C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide?
The InChIKey is UFDYZAPZXVKHSJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)24-23-17(12-22)19(27)14-8-10-15(21)11-9-14/h3-11,24H,1-2H3/b23-17+.
What are the key properties of (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide?
(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide has a molecular weight of 393.83 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 5441374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).