(1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide

C17H18ClN5O — CID 6104600

IUPAC(1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
SMILESCc1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)n(C(C)(C)C)n1
InChIInChI=1S/C17H18ClN5O/c1-11-8-15(23(22-11)17(2,3)4)16(24)14(10-19)21-20-13-7-5-6-12(18)9-13/h5-9,20H,1-4H3/b21-14+
InChIKeyRYSXDMWRJFSVDO-KGENOOAVSA-N
MW343.82 g/mol
LogP3.77
Rot. Bonds4

About (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide

(1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 6104600) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
PubChem CID6104600
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name(1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
SMILESCc1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)n(C(C)(C)C)n1
InChIInChI=1S/C17H18ClN5O/c1-11-8-15(23(22-11)17(2,3)4)16(24)14(10-19)21-20-13-7-5-6-12(18)9-13/h5-9,20H,1-4H3/b21-14+
InChIKeyRYSXDMWRJFSVDO-KGENOOAVSA-N
XLogP3.77
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide (CID 6104600) is (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide is Cc1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)n(C(C)(C)C)n1.
What is the InChIKey of (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is RYSXDMWRJFSVDO-KGENOOAVSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-11-8-15(23(22-11)17(2,3)4)16(24)14(10-19)21-20-13-7-5-6-12(18)9-13/h5-9,20H,1-4H3/b21-14+.
What are the key properties of (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 343.82 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 6104600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).