[1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate

C17H18Cl2N4O3 — CID 170154654

IUPAC[1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate
SMILESCNC(=O)C/C(C)=C\C(=N\OC)Oc1ccn(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H18Cl2N4O3/c1-11(8-15(24)20-2)9-17(22-25-3)26-16-6-7-23(21-16)14-5-4-12(18)10-13(14)19/h4-7,9-10H,8H2,1-3H3,(H,20,24)/b11-9-,22-17-
InChIKeyVGWQRZJLRYJZMI-PCJWLMPMSA-N
MW397.26 g/mol
LogP3.60
Rot. Bonds6

About [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate

[1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate (PubChem CID 170154654) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate
PubChem CID170154654
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Name[1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate
SMILESCNC(=O)C/C(C)=C\C(=N\OC)Oc1ccn(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H18Cl2N4O3/c1-11(8-15(24)20-2)9-17(22-25-3)26-16-6-7-23(21-16)14-5-4-12(18)10-13(14)19/h4-7,9-10H,8H2,1-3H3,(H,20,24)/b11-9-,22-17-
InChIKeyVGWQRZJLRYJZMI-PCJWLMPMSA-N
XLogP3.60
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate?
The IUPAC name of [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate (CID 170154654) is [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate?
The canonical SMILES for [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate is CNC(=O)C/C(C)=C\C(=N\OC)Oc1ccn(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate?
The InChIKey is VGWQRZJLRYJZMI-PCJWLMPMSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c1-11(8-15(24)20-2)9-17(22-25-3)26-16-6-7-23(21-16)14-5-4-12(18)10-13(14)19/h4-7,9-10H,8H2,1-3H3,(H,20,24)/b11-9-,22-17-.
What are the key properties of [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate?
[1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate has a molecular weight of 397.26 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)pyrazol-3-yl] (Z,1Z)-N-methoxy-3-methyl-5-(methylamino)-5-oxopent-2-enimidate is sourced from PubChem (CID 170154654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).